2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C20H20BrClN2O4S — CID 112832794

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C20H20BrClN2O4S/c21-15-5-3-14(4-6-15)12-29(27,28)13-19(25)23-18-8-7-16(22)11-17(18)20(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-13H2,(H,23,25)
InChIKeyWPXSALQMTSINIF-UHFFFAOYSA-N
MW499.81 g/mol
LogP3.89
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 112832794) has the molecular formula C20H20BrClN2O4S and a molecular weight of 499.81 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID112832794
Molecular FormulaC20H20BrClN2O4S
Molecular Weight499.81 g/mol
Exact Mass498.00
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C20H20BrClN2O4S/c21-15-5-3-14(4-6-15)12-29(27,28)13-19(25)23-18-8-7-16(22)11-17(18)20(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-13H2,(H,23,25)
InChIKeyWPXSALQMTSINIF-UHFFFAOYSA-N
XLogP3.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17225282
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CID 62248828
N-[2-(azepane-1-carbonyl)-4-chlorophenyl]methanesulfonamide
CID 49191872
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225191
4-chloro-N-[3-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-3-oxopropyl]benzamide
CID 55727373
N-[(4-chlorophenyl)methyl]-2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 55897278
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
2-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethylphenyl)acetamide
CID 17225150
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119711940
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78888980
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55898307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 112832794) is 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide is O=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc(Cl)cc1C(=O)N1CCCC1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is WPXSALQMTSINIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O4S/c21-15-5-3-14(4-6-15)12-29(27,28)13-19(25)23-18-8-7-16(22)11-17(18)20(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-13H2,(H,23,25).
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 499.81 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 112832794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).