2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

C26H26N4O3S — CID 20754941

IUPAC2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(CC)cc1)CC2
InChIInChI=1S/C26H26N4O3S/c1-3-15-28-26(31)22-6-5-16-27-25(22)29-20-11-9-19-10-14-24(23(19)17-20)30-34(32,33)21-12-7-18(4-2)8-13-21/h1,5-9,11-13,16-17,24,30H,4,10,14-15H2,2H3,(H,27,29)(H,28,31)
InChIKeyPTTYZGNXWOANCF-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.72
Rot. Bonds8

About 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 20754941) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID20754941
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(CC)cc1)CC2
InChIInChI=1S/C26H26N4O3S/c1-3-15-28-26(31)22-6-5-16-27-25(22)29-20-11-9-19-10-14-24(23(19)17-20)30-34(32,33)21-12-7-18(4-2)8-13-21/h1,5-9,11-13,16-17,24,30H,4,10,14-15H2,2H3,(H,27,29)(H,28,31)
InChIKeyPTTYZGNXWOANCF-UHFFFAOYSA-N
XLogP3.72
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (CID 20754941) is 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(CC)cc1)CC2.
What is the InChIKey of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is PTTYZGNXWOANCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-3-15-28-26(31)22-6-5-16-27-25(22)29-20-11-9-19-10-14-24(23(19)17-20)30-34(32,33)21-12-7-18(4-2)8-13-21/h1,5-9,11-13,16-17,24,30H,4,10,14-15H2,2H3,(H,27,29)(H,28,31).
What are the key properties of 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 20754941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).