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

C21H29BrN2O6S — CID 56930254

IUPACtert-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
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C(Br)=C[C@@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29BrN2O6S/c1-12-7-9-13(10-8-12)31(26,27)24-16-15(23-19(25)30-20(2,3)4)11-14(22)17-18(16)29-21(5,6)28-17/h7-11,15-18,24H,1-6H3,(H,23,25)/t15-,16+,17+,18-/m0/s1
InChIKeyCDXXXBPQILUYLM-MLHJIOFPSA-N
MW517.44 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 56930254) has the molecular formula C21H29BrN2O6S and a molecular weight of 517.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID56930254
Molecular FormulaC21H29BrN2O6S
Molecular Weight517.44 g/mol
Exact Mass516.09
IUPAC Nametert-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
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C(Br)=C[C@@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29BrN2O6S/c1-12-7-9-13(10-8-12)31(26,27)24-16-15(23-19(25)30-20(2,3)4)11-14(22)17-18(16)29-21(5,6)28-17/h7-11,15-18,24H,1-6H3,(H,23,25)/t15-,16+,17+,18-/m0/s1
InChIKeyCDXXXBPQILUYLM-MLHJIOFPSA-N
XLogP3.35
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 132561505
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
tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate
CID 10938875
(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90963303
methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 10342190
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[3-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108563207
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C(Br)=C[C@@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is CDXXXBPQILUYLM-MLHJIOFPSA-N. The full InChI is InChI=1S/C21H29BrN2O6S/c1-12-7-9-13(10-8-12)31(26,27)24-16-15(23-19(25)30-20(2,3)4)11-14(22)17-18(16)29-21(5,6)28-17/h7-11,15-18,24H,1-6H3,(H,23,25)/t15-,16+,17+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56930254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).