4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide

C22H23ClN2O4S — CID 67314498

IUPAC4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncco2)cc1)[C@H]1CCC[C@@H]1CO
InChIInChI=1S/C22H23ClN2O4S/c23-19-8-10-20(11-9-19)30(27,28)25(21-3-1-2-18(21)15-26)14-16-4-6-17(7-5-16)22-24-12-13-29-22/h4-13,18,21,26H,1-3,14-15H2/t18-,21+/m1/s1
InChIKeyJVDVPNPQPGZIAJ-NQIIRXRSSA-N
MW446.96 g/mol
LogP4.35
Rot. Bonds7

About 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide

4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 67314498) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
PubChem CID67314498
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncco2)cc1)[C@H]1CCC[C@@H]1CO
InChIInChI=1S/C22H23ClN2O4S/c23-19-8-10-20(11-9-19)30(27,28)25(21-3-1-2-18(21)15-26)14-16-4-6-17(7-5-16)22-24-12-13-29-22/h4-13,18,21,26H,1-3,14-15H2/t18-,21+/m1/s1
InChIKeyJVDVPNPQPGZIAJ-NQIIRXRSSA-N
XLogP4.35
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide (CID 67314498) is 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncco2)cc1)[C@H]1CCC[C@@H]1CO.
What is the InChIKey of 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is JVDVPNPQPGZIAJ-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c23-19-8-10-20(11-9-19)30(27,28)25(21-3-1-2-18(21)15-26)14-16-4-6-17(7-5-16)22-24-12-13-29-22/h4-13,18,21,26H,1-3,14-15H2/t18-,21+/m1/s1.
What are the key properties of 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 67314498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).