2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide

C24H26BrN3O4S — CID 132624033

IUPAC2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C24H26BrN3O4S/c1-17(24(30)26-2)27(15-18-8-6-11-20(25)14-18)23(29)16-28(33(3,31)32)22-13-7-10-19-9-4-5-12-21(19)22/h4-14,17H,15-16H2,1-3H3,(H,26,30)
InChIKeyBQJZCEUDLFWOHF-UHFFFAOYSA-N
MW532.46 g/mol
LogP3.53
Rot. Bonds8

About 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide

2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide (PubChem CID 132624033) has the molecular formula C24H26BrN3O4S and a molecular weight of 532.46 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide
PubChem CID132624033
Molecular FormulaC24H26BrN3O4S
Molecular Weight532.46 g/mol
Exact Mass531.08
IUPAC Name2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C24H26BrN3O4S/c1-17(24(30)26-2)27(15-18-8-6-11-20(25)14-18)23(29)16-28(33(3,31)32)22-13-7-10-19-9-4-5-12-21(19)22/h4-14,17H,15-16H2,1-3H3,(H,26,30)
InChIKeyBQJZCEUDLFWOHF-UHFFFAOYSA-N
XLogP3.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637623
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132621645
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637863
2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192905
(2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112310
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100727468
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728277
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728293
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100640798
2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194612
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132631816

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide (CID 132624033) is 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide?
The InChIKey is BQJZCEUDLFWOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4S/c1-17(24(30)26-2)27(15-18-8-6-11-20(25)14-18)23(29)16-28(33(3,31)32)22-13-7-10-19-9-4-5-12-21(19)22/h4-14,17H,15-16H2,1-3H3,(H,26,30).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide?
2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide has a molecular weight of 532.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132624033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).