(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide

C27H38N4O4S — CID 54216718

IUPAC(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)C4CCN(C)CC4)ccc3NC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C27H38N4O4S/c1-6-18-7-10-21(11-8-18)36(34,35)29-24-22-17-19(9-12-23(22)28-27(2,3)25(24)32)26(33)31(5)20-13-15-30(4)16-14-20/h7-12,17,20,24-25,28-29,32H,6,13-16H2,1-5H3/t24-,25+/m1/s1
InChIKeyPZRQEFFSIKNWAW-RPBOFIJWSA-N
MW514.69 g/mol
LogP3.00
Rot. Bonds6

About (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide

(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide (PubChem CID 54216718) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
PubChem CID54216718
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)C4CCN(C)CC4)ccc3NC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C27H38N4O4S/c1-6-18-7-10-21(11-8-18)36(34,35)29-24-22-17-19(9-12-23(22)28-27(2,3)25(24)32)26(33)31(5)20-13-15-30(4)16-14-20/h7-12,17,20,24-25,28-29,32H,6,13-16H2,1-5H3/t24-,25+/m1/s1
InChIKeyPZRQEFFSIKNWAW-RPBOFIJWSA-N
XLogP3.00
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide?
The IUPAC name of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide (CID 54216718) is (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide.
What is the SMILES notation for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide?
The canonical SMILES for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide is CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)C4CCN(C)CC4)ccc3NC(C)(C)[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide?
The InChIKey is PZRQEFFSIKNWAW-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-6-18-7-10-21(11-8-18)36(34,35)29-24-22-17-19(9-12-23(22)28-27(2,3)25(24)32)26(33)31(5)20-13-15-30(4)16-14-20/h7-12,17,20,24-25,28-29,32H,6,13-16H2,1-5H3/t24-,25+/m1/s1.
What are the key properties of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide?
(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide is sourced from PubChem (CID 54216718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).