N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C19H18ClN3O4S2 — CID 22674072

IUPACN-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(Cl)nccc2c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18ClN3O4S2/c20-19-18-8-3-15(13-14(18)9-10-21-19)22-28(24,25)16-4-6-17(7-5-16)29(26,27)23-11-1-2-12-23/h3-10,13,22H,1-2,11-12H2
InChIKeyYKJJPESFNHWVKH-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.47
Rot. Bonds5

About N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 22674072) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID22674072
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC NameN-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(Cl)nccc2c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18ClN3O4S2/c20-19-18-8-3-15(13-14(18)9-10-21-19)22-28(24,25)16-4-6-17(7-5-16)29(26,27)23-11-1-2-12-23/h3-10,13,22H,1-2,11-12H2
InChIKeyYKJJPESFNHWVKH-UHFFFAOYSA-N
XLogP3.47
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
4-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzenesulfonamide
CID 3508166
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
5-chloro-N-(4-piperazin-1-ylquinolin-6-yl)naphthalene-2-sulfonamide;hydrochloride
CID 44533514
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696922
N,N-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]benzamide
CID 24580834
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 22674072) is N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is O=S(=O)(Nc1ccc2c(Cl)nccc2c1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is YKJJPESFNHWVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c20-19-18-8-3-15(13-14(18)9-10-21-19)22-28(24,25)16-4-6-17(7-5-16)29(26,27)23-11-1-2-12-23/h3-10,13,22H,1-2,11-12H2.
What are the key properties of N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 451.96 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroisoquinolin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 22674072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).