N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C24H31ClN2O7S — CID 54649272

IUPACN-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCO[C@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23+/m0/s1
InChIKeyKWUJCNXGEDOTIS-YGKZAACZSA-N
MW527.04 g/mol
LogP2.86
Rot. Bonds11

About N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 54649272) has the molecular formula C24H31ClN2O7S and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID54649272
Molecular FormulaC24H31ClN2O7S
Molecular Weight527.04 g/mol
Exact Mass526.15
IUPAC NameN-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCO[C@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23+/m0/s1
InChIKeyKWUJCNXGEDOTIS-YGKZAACZSA-N
XLogP2.86
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649097
N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649063
3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
CID 54649093
N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide
CID 54649109
N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54992436
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 91511303
N-(1,3-benzodioxol-5-yl)-4-chloro-N-methylbenzenesulfonamide
CID 95969443
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 95625359
N-(1-ethylsulfonylpropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 56805506
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 54649272) is N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CO[C@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is KWUJCNXGEDOTIS-YGKZAACZSA-N. The full InChI is InChI=1S/C24H31ClN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23+/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 527.04 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54649272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).