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

C24H27ClN2O4S — CID 67314555

IUPAC4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncco2)cc1)[C@H]1CCCCC[C@H]1CO
InChIInChI=1S/C24H27ClN2O4S/c25-21-10-12-22(13-11-21)32(29,30)27(23-5-3-1-2-4-20(23)17-28)16-18-6-8-19(9-7-18)24-26-14-15-31-24/h6-15,20,23,28H,1-5,16-17H2/t20-,23-/m0/s1
InChIKeyHNMGPGHMHHVSPR-REWPJTCUSA-N
MW475.01 g/mol
LogP5.13
Rot. Bonds7

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

4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 67314555) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
PubChem CID67314555
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC Name4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncco2)cc1)[C@H]1CCCCC[C@H]1CO
InChIInChI=1S/C24H27ClN2O4S/c25-21-10-12-22(13-11-21)32(29,30)27(23-5-3-1-2-4-20(23)17-28)16-18-6-8-19(9-7-18)24-26-14-15-31-24/h6-15,20,23,28H,1-5,16-17H2/t20-,23-/m0/s1
InChIKeyHNMGPGHMHHVSPR-REWPJTCUSA-N
XLogP5.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 55.13
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,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide (CID 67314555) is 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ncco2)cc1)[C@H]1CCCCC[C@H]1CO.
What is the InChIKey of 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is HNMGPGHMHHVSPR-REWPJTCUSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c25-21-10-12-22(13-11-21)32(29,30)27(23-5-3-1-2-4-20(23)17-28)16-18-6-8-19(9-7-18)24-26-14-15-31-24/h6-15,20,23,28H,1-5,16-17H2/t20-,23-/m0/s1.
What are the key properties of 4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 475.01 g/mol, XLogP of 5.13, 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,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 67314555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).