4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide

C23H32Cl2N2O4S — CID 54649201

IUPAC4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
SMILESCO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO
InChIInChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m1/s1
InChIKeyJYNGQINEBKOLSY-PMAPCBKXSA-N
MW503.49 g/mol
LogP4.15
Rot. Bonds12

About 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide

4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide (PubChem CID 54649201) has the molecular formula C23H32Cl2N2O4S and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
PubChem CID54649201
Molecular FormulaC23H32Cl2N2O4S
Molecular Weight503.49 g/mol
Exact Mass502.15
IUPAC Name4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
SMILESCO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO
InChIInChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m1/s1
InChIKeyJYNGQINEBKOLSY-PMAPCBKXSA-N
XLogP4.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 54649076
3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea
CID 54649239
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-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 7510019
1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
CID 54649187
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43871862
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
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-hydroxypropanamide
CID 23645796
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]butanamide
CID 125070061
N-[(2-chlorophenyl)methyl]-N-ethyl-4-[methoxy(methyl)sulfamoyl]benzamide
CID 55594429
3-chloro-N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 37497114
N-[(2-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2173194

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide (CID 54649201) is 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide is CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO.
What is the InChIKey of 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
The InChIKey is JYNGQINEBKOLSY-PMAPCBKXSA-N. The full InChI is InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m1/s1.
What are the key properties of 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide has a molecular weight of 503.49 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54649201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).