4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide

C20H26Cl2N2O5S2 — CID 24936138

IUPAC4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide
SMILESC[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26Cl2N2O5S2/c1-15(5-4-12-23(2)30(3,26)27)24(20-13-18(22)7-6-16(20)14-25)31(28,29)19-10-8-17(21)9-11-19/h6-11,13,15,25H,4-5,12,14H2,1-3H3/t15-/m1/s1
InChIKeyCPXMPFPTEVZISR-OAHLLOKOSA-N
MW509.48 g/mol
LogP3.74
Rot. Bonds10

About 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide

4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide (PubChem CID 24936138) has the molecular formula C20H26Cl2N2O5S2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide
PubChem CID24936138
Molecular FormulaC20H26Cl2N2O5S2
Molecular Weight509.48 g/mol
Exact Mass508.07
IUPAC Name4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide
SMILESC[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26Cl2N2O5S2/c1-15(5-4-12-23(2)30(3,26)27)24(20-13-18(22)7-6-16(20)14-25)31(28,29)19-10-8-17(21)9-11-19/h6-11,13,15,25H,4-5,12,14H2,1-3H3/t15-/m1/s1
InChIKeyCPXMPFPTEVZISR-OAHLLOKOSA-N
XLogP3.74
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide (CID 24936138) is 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide is C[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide?
The InChIKey is CPXMPFPTEVZISR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26Cl2N2O5S2/c1-15(5-4-12-23(2)30(3,26)27)24(20-13-18(22)7-6-16(20)14-25)31(28,29)19-10-8-17(21)9-11-19/h6-11,13,15,25H,4-5,12,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide?
4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide has a molecular weight of 509.48 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-5-[methyl(methylsulfonyl)amino]pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24936138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).