2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C27H29ClN2O4S — CID 43889244

IUPAC2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-2-34-26-16-15-21(18-23(26)28)35(32,33)30-25(17-19-9-4-3-5-10-19)27(31)29-24-14-8-12-20-11-6-7-13-22(20)24/h3-7,9-11,13,15-16,18,24-25,30H,2,8,12,14,17H2,1H3,(H,29,31)
InChIKeyQCQKRBBFJMKFER-UHFFFAOYSA-N
MW513.06 g/mol
LogP4.82
Rot. Bonds9

About 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 43889244) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
PubChem CID43889244
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-2-34-26-16-15-21(18-23(26)28)35(32,33)30-25(17-19-9-4-3-5-10-19)27(31)29-24-14-8-12-20-11-6-7-13-22(20)24/h3-7,9-11,13,15-16,18,24-25,30H,2,8,12,14,17H2,1H3,(H,29,31)
InChIKeyQCQKRBBFJMKFER-UHFFFAOYSA-N
XLogP4.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclohexyl-3-phenylpropanamide
CID 30166090
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 43891057
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide
CID 30166427
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 30166098
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28538778
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28543077
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
(2S)-N-cyclopentyl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165138
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 43889244) is 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC2CCCc3ccccc32)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The InChIKey is QCQKRBBFJMKFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-2-34-26-16-15-21(18-23(26)28)35(32,33)30-25(17-19-9-4-3-5-10-19)27(31)29-24-14-8-12-20-11-6-7-13-22(20)24/h3-7,9-11,13,15-16,18,24-25,30H,2,8,12,14,17H2,1H3,(H,29,31).
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 513.06 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 43889244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).