2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide

C29H26Cl2N4O3S — CID 20754911

IUPAC2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C29H26Cl2N4O3S/c30-25-12-11-22(18-26(25)31)39(37,38)35-27-13-9-20-8-10-21(17-24(20)27)34-28-23(7-4-15-32-28)29(36)33-16-14-19-5-2-1-3-6-19/h1-8,10-12,15,17-18,27,35H,9,13-14,16H2,(H,32,34)(H,33,36)
InChIKeyHJUPXCVZDXHZBO-UHFFFAOYSA-N
MW581.53 g/mol
LogP6.07
Rot. Bonds9

About 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide

2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide (PubChem CID 20754911) has the molecular formula C29H26Cl2N4O3S and a molecular weight of 581.53 g/mol. Its IUPAC name is 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide
PubChem CID20754911
Molecular FormulaC29H26Cl2N4O3S
Molecular Weight581.53 g/mol
Exact Mass580.11
IUPAC Name2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C29H26Cl2N4O3S/c30-25-12-11-22(18-26(25)31)39(37,38)35-27-13-9-20-8-10-21(17-24(20)27)34-28-23(7-4-15-32-28)29(36)33-16-14-19-5-2-1-3-6-19/h1-8,10-12,15,17-18,27,35H,9,13-14,16H2,(H,32,34)(H,33,36)
InChIKeyHJUPXCVZDXHZBO-UHFFFAOYSA-N
XLogP6.07
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.53
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 23632578
2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 20754941
2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 20754932
3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide
CID 20754953
N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]cyclopropanecarboxamide
CID 20754992
2-(2-methylanilino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 1440949
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
N-(2-phenylethyl)-2-(propylamino)pyridine-3-carboxamide
CID 62167056
2-chloro-5-(diethylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 7732727
2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307965
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzenesulfonyl chloride
CID 154116463
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyridine-3-carboxamide
CID 23632653

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide (CID 20754911) is 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide is O=C(NCCc1ccccc1)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide?
The InChIKey is HJUPXCVZDXHZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3S/c30-25-12-11-22(18-26(25)31)39(37,38)35-27-13-9-20-8-10-21(17-24(20)27)34-28-23(7-4-15-32-28)29(36)33-16-14-19-5-2-1-3-6-19/h1-8,10-12,15,17-18,27,35H,9,13-14,16H2,(H,32,34)(H,33,36).
What are the key properties of 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide?
2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide has a molecular weight of 581.53 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dichlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 20754911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).