N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide

C31H27N3O3S — CID 58855815

IUPACN-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide
SMILESCc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)n4cc(-c5ccccc5)c5ccccc54)cc3)C2)cc1
InChIInChI=1S/C31H27N3O3S/c1-22-11-15-26(16-12-22)33-19-25(20-33)32-31(35)24-13-17-27(18-14-24)38(36,37)34-21-29(23-7-3-2-4-8-23)28-9-5-6-10-30(28)34/h2-18,21,25H,19-20H2,1H3,(H,32,35)
InChIKeyBZWXWVBXYFABOO-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.47
Rot. Bonds6

About N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide

N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide (PubChem CID 58855815) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide
PubChem CID58855815
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC NameN-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide
SMILESCc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)n4cc(-c5ccccc5)c5ccccc54)cc3)C2)cc1
InChIInChI=1S/C31H27N3O3S/c1-22-11-15-26(16-12-22)33-19-25(20-33)32-31(35)24-13-17-27(18-14-24)38(36,37)34-21-29(23-7-3-2-4-8-23)28-9-5-6-10-30(28)34/h2-18,21,25H,19-20H2,1H3,(H,32,35)
InChIKeyBZWXWVBXYFABOO-UHFFFAOYSA-N
XLogP5.47
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[[4-(3-phenylindol-1-yl)sulfonylbenzoyl]amino]methyl]benzamide
CID 58975151
N-(2-methylbutyl)-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58975055
N-(1,2-dihydropyridazin-3-ylmethyl)-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855813
[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 67023311
N-[(E)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 146000657
(4,4-difluoropiperidin-1-yl)-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975205
(S)-[(4R)-1,2-diphenyl-4,5-dihydroimidazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-3-yl]methanol
CID 139044667
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
1-(4-methylphenyl)sulfonyl-3-phenyl-4,5,6,7-tetrahydroindole
CID 134950379
[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975016
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide (CID 58855815) is N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide is Cc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)n4cc(-c5ccccc5)c5ccccc54)cc3)C2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide?
The InChIKey is BZWXWVBXYFABOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-22-11-15-26(16-12-22)33-19-25(20-33)32-31(35)24-13-17-27(18-14-24)38(36,37)34-21-29(23-7-3-2-4-8-23)28-9-5-6-10-30(28)34/h2-18,21,25H,19-20H2,1H3,(H,32,35).
What are the key properties of N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide?
N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide has a molecular weight of 521.64 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide is sourced from PubChem (CID 58855815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).