N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide

C21H16ClF2N3O3S — CID 146281454

IUPACN-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F
InChIInChI=1S/C21H16ClF2N3O3S/c1-2-7-31(29,30)27-19-16(23)5-4-13(18(19)24)20(28)11-3-6-17-14(8-11)15-9-12(22)10-25-21(15)26-17/h3-6,8-10,27H,2,7H2,1H3,(H,25,26)
InChIKeySQRJYODHQSMZTO-UHFFFAOYSA-N
MW463.89 g/mol
LogP5.03
Rot. Bonds6

About N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide

N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide (PubChem CID 146281454) has the molecular formula C21H16ClF2N3O3S and a molecular weight of 463.89 g/mol. Its IUPAC name is N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide
PubChem CID146281454
Molecular FormulaC21H16ClF2N3O3S
Molecular Weight463.89 g/mol
Exact Mass463.06
IUPAC NameN-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F
InChIInChI=1S/C21H16ClF2N3O3S/c1-2-7-31(29,30)27-19-16(23)5-4-13(18(19)24)20(28)11-3-6-17-14(8-11)15-9-12(22)10-25-21(15)26-17/h3-6,8-10,27H,2,7H2,1H3,(H,25,26)
InChIKeySQRJYODHQSMZTO-UHFFFAOYSA-N
XLogP5.03
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide (CID 146281454) is N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F.
What is the InChIKey of N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
The InChIKey is SQRJYODHQSMZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3S/c1-2-7-31(29,30)27-19-16(23)5-4-13(18(19)24)20(28)11-3-6-17-14(8-11)15-9-12(22)10-25-21(15)26-17/h3-6,8-10,27H,2,7H2,1H3,(H,25,26).
What are the key properties of N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide has a molecular weight of 463.89 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 146281454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).