5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide

C31H30N4O6S — CID 4849063

IUPAC5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(C(=O)NNC(=O)CN2CCCc3ccccc32)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H30N4O6S/c1-40-28-18-13-23(31(37)33-32-30(36)21-35-19-7-9-22-8-5-6-12-27(22)35)20-29(28)42(38,39)34-24-14-16-26(17-15-24)41-25-10-3-2-4-11-25/h2-6,8,10-18,20,34H,7,9,19,21H2,1H3,(H,32,36)(H,33,37)
InChIKeyFPJNNPXEIKFNTN-UHFFFAOYSA-N
MW586.67 g/mol
LogP4.50
Rot. Bonds9

About 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide

5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide (PubChem CID 4849063) has the molecular formula C31H30N4O6S and a molecular weight of 586.67 g/mol. Its IUPAC name is 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide
PubChem CID4849063
Molecular FormulaC31H30N4O6S
Molecular Weight586.67 g/mol
Exact Mass586.19
IUPAC Name5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(C(=O)NNC(=O)CN2CCCc3ccccc32)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H30N4O6S/c1-40-28-18-13-23(31(37)33-32-30(36)21-35-19-7-9-22-8-5-6-12-27(22)35)20-29(28)42(38,39)34-24-14-16-26(17-15-24)41-25-10-3-2-4-11-25/h2-6,8,10-18,20,34H,7,9,19,21H2,1H3,(H,32,36)(H,33,37)
InChIKeyFPJNNPXEIKFNTN-UHFFFAOYSA-N
XLogP4.50
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46663815
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-ethylbenzohydrazide
CID 26853955
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-fluorobenzohydrazide
CID 2323657
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-(3-fluoro-4-methoxyphenyl)acetohydrazide
CID 9272342
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2H-benzotriazole-5-carbohydrazide
CID 24535853
4-methoxy-N-(4-phenoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 18892205
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]pyridine-3-carbohydrazide
CID 51109543
4-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzoic acid
CID 28866702
(E)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 26853958
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43876256
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide?
The IUPAC name of 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide (CID 4849063) is 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide?
The canonical SMILES for 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide is COc1ccc(C(=O)NNC(=O)CN2CCCc3ccccc32)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide?
The InChIKey is FPJNNPXEIKFNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6S/c1-40-28-18-13-23(31(37)33-32-30(36)21-35-19-7-9-22-8-5-6-12-27(22)35)20-29(28)42(38,39)34-24-14-16-26(17-15-24)41-25-10-3-2-4-11-25/h2-6,8,10-18,20,34H,7,9,19,21H2,1H3,(H,32,36)(H,33,37).
What are the key properties of 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide?
5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide has a molecular weight of 586.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]carbamoyl]-2-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 4849063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).