[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

C27H34Br2N2O8S — CID 101199948

IUPAC[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Br)=C[C@@H]1N[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H34Br2N2O8S/c1-13-7-9-15(10-8-13)40(33,34)31-20-18(11-16(28)21-24(20)38-26(3,4)36-21)30-19-12-17(29)22-25(23(19)35-14(2)32)39-27(5,6)37-22/h7-12,18-25,30-31H,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+/m0/s1
InChIKeyFQVLWUARFQKRMH-PMZOHARJSA-N
MW706.45 g/mol
LogP3.53
Rot. Bonds6

About [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 101199948) has the molecular formula C27H34Br2N2O8S and a molecular weight of 706.45 g/mol. Its IUPAC name is [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID101199948
Molecular FormulaC27H34Br2N2O8S
Molecular Weight706.45 g/mol
Exact Mass704.04
IUPAC Name[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Br)=C[C@@H]1N[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H34Br2N2O8S/c1-13-7-9-15(10-8-13)40(33,34)31-20-18(11-16(28)21-24(20)38-26(3,4)36-21)30-19-12-17(29)22-25(23(19)35-14(2)32)39-27(5,6)37-22/h7-12,18-25,30-31H,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+/m0/s1
InChIKeyFQVLWUARFQKRMH-PMZOHARJSA-N
XLogP3.53
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate
CID 56930254
[(1R,2S,3S,4S,5R,7S)-3,4-diacetyloxy-5-methyl-7-[(4-methylphenyl)sulfonylamino]-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 100960659
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
[(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102370544
CID 44550417
CID 44550417
N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
CID 11775377
[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596
sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate
CID 23690815
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methylphenyl)sulfonylurea
CID 68940288
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 101199948) is [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Br)=C[C@@H]1N[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is FQVLWUARFQKRMH-PMZOHARJSA-N. The full InChI is InChI=1S/C27H34Br2N2O8S/c1-13-7-9-15(10-8-13)40(33,34)31-20-18(11-16(28)21-24(20)38-26(3,4)36-21)30-19-12-17(29)22-25(23(19)35-14(2)32)39-27(5,6)37-22/h7-12,18-25,30-31H,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+/m0/s1.
What are the key properties of [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 706.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 101199948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).