2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide

C25H26BrClN2O5S — CID 43872175

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H26BrClN2O5S/c1-17(19-6-13-23(33-2)24(14-19)34-3)28-25(30)16-29(15-18-4-9-21(27)10-5-18)35(31,32)22-11-7-20(26)8-12-22/h4-14,17H,15-16H2,1-3H3,(H,28,30)
InChIKeyLSWBHFAULHNSSL-UHFFFAOYSA-N
MW581.92 g/mol
LogP5.19
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 43872175) has the molecular formula C25H26BrClN2O5S and a molecular weight of 581.92 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID43872175
Molecular FormulaC25H26BrClN2O5S
Molecular Weight581.92 g/mol
Exact Mass580.04
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H26BrClN2O5S/c1-17(19-6-13-23(33-2)24(14-19)34-3)28-25(30)16-29(15-18-4-9-21(27)10-5-18)35(31,32)22-11-7-20(26)8-12-22/h4-14,17H,15-16H2,1-3H3,(H,28,30)
InChIKeyLSWBHFAULHNSSL-UHFFFAOYSA-N
XLogP5.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28544716
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28547319
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 94861292
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43906174
N-[1-(4-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 43871903
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126065599
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 43872181
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944
2-[benzyl-(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94861549
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126095605
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546834
N-[1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 43871665

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 43872175) is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is LSWBHFAULHNSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN2O5S/c1-17(19-6-13-23(33-2)24(14-19)34-3)28-25(30)16-29(15-18-4-9-21(27)10-5-18)35(31,32)22-11-7-20(26)8-12-22/h4-14,17H,15-16H2,1-3H3,(H,28,30).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 581.92 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43872175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).