N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide

C15H17ClN2O3S2 — CID 142211824

IUPACN-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc2c(O)c(SN3CCCC3)cc(Cl)c12
InChIInChI=1S/C15H17ClN2O3S2/c1-23(20,21)17-12-6-4-5-10-14(12)11(16)9-13(15(10)19)22-18-7-2-3-8-18/h4-6,9,17,19H,2-3,7-8H2,1H3
InChIKeyVPSUSDSONKTKEI-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.67
Rot. Bonds4

About N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide

N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide (PubChem CID 142211824) has the molecular formula C15H17ClN2O3S2 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide
PubChem CID142211824
Molecular FormulaC15H17ClN2O3S2
Molecular Weight372.90 g/mol
Exact Mass372.04
IUPAC NameN-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc2c(O)c(SN3CCCC3)cc(Cl)c12
InChIInChI=1S/C15H17ClN2O3S2/c1-23(20,21)17-12-6-4-5-10-14(12)11(16)9-13(15(10)19)22-18-7-2-3-8-18/h4-6,9,17,19H,2-3,7-8H2,1H3
InChIKeyVPSUSDSONKTKEI-UHFFFAOYSA-N
XLogP3.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide?
The IUPAC name of N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide (CID 142211824) is N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide.
What is the SMILES notation for N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide?
The canonical SMILES for N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide is CS(=O)(=O)Nc1cccc2c(O)c(SN3CCCC3)cc(Cl)c12.
What is the InChIKey of N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide?
The InChIKey is VPSUSDSONKTKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S2/c1-23(20,21)17-12-6-4-5-10-14(12)11(16)9-13(15(10)19)22-18-7-2-3-8-18/h4-6,9,17,19H,2-3,7-8H2,1H3.
What are the key properties of N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide?
N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide has a molecular weight of 372.90 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-5-hydroxy-6-pyrrolidin-1-ylsulfanylnaphthalen-1-yl)methanesulfonamide is sourced from PubChem (CID 142211824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).