N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C25H27ClN2O7S — CID 43870849

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1cc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl
InChIInChI=1S/C25H27ClN2O7S/c1-32-21-11-10-17(13-24(21)35-4)36(30,31)28-20(12-16-8-6-5-7-9-16)25(29)27-19-15-22(33-2)18(26)14-23(19)34-3/h5-11,13-15,20,28H,12H2,1-4H3,(H,27,29)
InChIKeyKPCWZFBFCAURHU-UHFFFAOYSA-N
MW535.02 g/mol
LogP3.90
Rot. Bonds11

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 43870849) has the molecular formula C25H27ClN2O7S and a molecular weight of 535.02 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID43870849
Molecular FormulaC25H27ClN2O7S
Molecular Weight535.02 g/mol
Exact Mass534.12
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1cc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl
InChIInChI=1S/C25H27ClN2O7S/c1-32-21-11-10-17(13-24(21)35-4)36(30,31)28-20(12-16-8-6-5-7-9-16)25(29)27-19-15-22(33-2)18(26)14-23(19)34-3/h5-11,13-15,20,28H,12H2,1-4H3,(H,27,29)
InChIKeyKPCWZFBFCAURHU-UHFFFAOYSA-N
XLogP3.90
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936
(2R)-N-(2,6-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538422
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94861070
(2S)-N-(2,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538504
N-(5-chloro-2-phenoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870836
(2R)-N-(3,5-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538432
methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28539327
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 28539179
(2S)-N-(2-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541743
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 43870985
(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860854

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 43870849) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide is COc1cc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is KPCWZFBFCAURHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O7S/c1-32-21-11-10-17(13-24(21)35-4)36(30,31)28-20(12-16-8-6-5-7-9-16)25(29)27-19-15-22(33-2)18(26)14-23(19)34-3/h5-11,13-15,20,28H,12H2,1-4H3,(H,27,29).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 535.02 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 43870849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).