N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide

C28H23ClFN5O3S — CID 164877530

IUPACN-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4nc(-c5ccccc5)[nH]c4C3)c2F)c2[nH]cc(Cl)c12
InChIInChI=1S/C28H23ClFN5O3S/c1-16-10-11-21(26-24(16)19(29)14-31-26)34-39(37,38)23-9-5-8-18(25(23)30)28(36)35-13-12-20-22(15-35)33-27(32-20)17-6-3-2-4-7-17/h2-11,14,31,34H,12-13,15H2,1H3,(H,32,33)
InChIKeyJIPOZDGBVURYPX-UHFFFAOYSA-N
MW564.04 g/mol
LogP5.66
Rot. Bonds5

About N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide

N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide (PubChem CID 164877530) has the molecular formula C28H23ClFN5O3S and a molecular weight of 564.04 g/mol. Its IUPAC name is N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide
PubChem CID164877530
Molecular FormulaC28H23ClFN5O3S
Molecular Weight564.04 g/mol
Exact Mass563.12
IUPAC NameN-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4nc(-c5ccccc5)[nH]c4C3)c2F)c2[nH]cc(Cl)c12
InChIInChI=1S/C28H23ClFN5O3S/c1-16-10-11-21(26-24(16)19(29)14-31-26)34-39(37,38)23-9-5-8-18(25(23)30)28(36)35-13-12-20-22(15-35)33-27(32-20)17-6-3-2-4-7-17/h2-11,14,31,34H,12-13,15H2,1H3,(H,32,33)
InChIKeyJIPOZDGBVURYPX-UHFFFAOYSA-N
XLogP5.66
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide (CID 164877530) is N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4nc(-c5ccccc5)[nH]c4C3)c2F)c2[nH]cc(Cl)c12.
What is the InChIKey of N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide?
The InChIKey is JIPOZDGBVURYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O3S/c1-16-10-11-21(26-24(16)19(29)14-31-26)34-39(37,38)23-9-5-8-18(25(23)30)28(36)35-13-12-20-22(15-35)33-27(32-20)17-6-3-2-4-7-17/h2-11,14,31,34H,12-13,15H2,1H3,(H,32,33).
What are the key properties of N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide?
N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide has a molecular weight of 564.04 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methyl-1H-indol-7-yl)-2-fluoro-3-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzenesulfonamide is sourced from PubChem (CID 164877530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).