N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide

C18H17ClFN3O2S — CID 141340702

IUPACN-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCc2[nH]c3ccc(Cl)nc3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17ClFN3O2S/c1-23(26(24,25)13-5-2-11(20)3-6-13)12-4-7-15-14(10-12)18-16(21-15)8-9-17(19)22-18/h2-3,5-6,8-9,12,21H,4,7,10H2,1H3
InChIKeyIZHIPVNEOHSQKT-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.53
Rot. Bonds3

About N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide

N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 141340702) has the molecular formula C18H17ClFN3O2S and a molecular weight of 393.87 g/mol. Its IUPAC name is N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide
PubChem CID141340702
Molecular FormulaC18H17ClFN3O2S
Molecular Weight393.87 g/mol
Exact Mass393.07
IUPAC NameN-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCc2[nH]c3ccc(Cl)nc3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17ClFN3O2S/c1-23(26(24,25)13-5-2-11(20)3-6-13)12-4-7-15-14(10-12)18-16(21-15)8-9-17(19)22-18/h2-3,5-6,8-9,12,21H,4,7,10H2,1H3
InChIKeyIZHIPVNEOHSQKT-UHFFFAOYSA-N
XLogP3.53
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide (CID 141340702) is N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide is CN(C1CCc2[nH]c3ccc(Cl)nc3c2C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is IZHIPVNEOHSQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S/c1-23(26(24,25)13-5-2-11(20)3-6-13)12-4-7-15-14(10-12)18-16(21-15)8-9-17(19)22-18/h2-3,5-6,8-9,12,21H,4,7,10H2,1H3.
What are the key properties of N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide?
N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 393.87 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-8-yl)-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 141340702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).