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

C18H21Cl2NO3S — CID 23661672

IUPAC4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide
SMILESCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21Cl2NO3S/c1-3-4-13(2)21(18-11-16(20)6-5-14(18)12-22)25(23,24)17-9-7-15(19)8-10-17/h5-11,13,22H,3-4,12H2,1-2H3/t13-/m1/s1
InChIKeyKVAXCDFYKXYUNJ-CYBMUJFWSA-N
MW402.34 g/mol
LogP4.87
Rot. Bonds7

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

4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide (PubChem CID 23661672) has the molecular formula C18H21Cl2NO3S and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide
PubChem CID23661672
Molecular FormulaC18H21Cl2NO3S
Molecular Weight402.34 g/mol
Exact Mass401.06
IUPAC Name4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide
SMILESCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21Cl2NO3S/c1-3-4-13(2)21(18-11-16(20)6-5-14(18)12-22)25(23,24)17-9-7-15(19)8-10-17/h5-11,13,22H,3-4,12H2,1-2H3/t13-/m1/s1
InChIKeyKVAXCDFYKXYUNJ-CYBMUJFWSA-N
XLogP4.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide (CID 23661672) is 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide is CCC[C@@H](C)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)-pentan-2-yl]benzenesulfonamide?
The InChIKey is KVAXCDFYKXYUNJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21Cl2NO3S/c1-3-4-13(2)21(18-11-16(20)6-5-14(18)12-22)25(23,24)17-9-7-15(19)8-10-17/h5-11,13,22H,3-4,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide?
4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide has a molecular weight of 402.34 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-[(2R)-pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 23661672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).