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

C22H30Cl2N2O6S2 — CID 54649193

IUPAC3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1
InChIKeyWFGAJOALFFTPKS-HOIFWPIMSA-N
MW553.53 g/mol
LogP3.34
Rot. Bonds12

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

3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide (PubChem CID 54649193) has the molecular formula C22H30Cl2N2O6S2 and a molecular weight of 553.53 g/mol. Its IUPAC name is 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
PubChem CID54649193
Molecular FormulaC22H30Cl2N2O6S2
Molecular Weight553.53 g/mol
Exact Mass552.09
IUPAC Name3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1
InChIKeyWFGAJOALFFTPKS-HOIFWPIMSA-N
XLogP3.34
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide (CID 54649193) is 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide is CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
The InChIKey is WFGAJOALFFTPKS-HOIFWPIMSA-N. The full InChI is InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1.
What are the key properties of 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide?
3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide has a molecular weight of 553.53 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54649193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).