N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

C28H37BrClN3O4S — CID 133175465

IUPACN-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37BrClN3O4S/c1-20-11-16-24(30)18-26(20)33(38(3,36)37)17-7-10-27(34)32(19-22-12-14-23(29)15-13-22)21(2)28(35)31-25-8-5-4-6-9-25/h11-16,18,21,25H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyTYBXMINZZSIGPQ-UHFFFAOYSA-N
MW627.05 g/mol
LogP5.82
Rot. Bonds11

About N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 133175465) has the molecular formula C28H37BrClN3O4S and a molecular weight of 627.05 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
PubChem CID133175465
Molecular FormulaC28H37BrClN3O4S
Molecular Weight627.05 g/mol
Exact Mass625.14
IUPAC NameN-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37BrClN3O4S/c1-20-11-16-24(30)18-26(20)33(38(3,36)37)17-7-10-27(34)32(19-22-12-14-23(29)15-13-22)21(2)28(35)31-25-8-5-4-6-9-25/h11-16,18,21,25H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyTYBXMINZZSIGPQ-UHFFFAOYSA-N
XLogP5.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.05
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125050393
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132628951
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125056060
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132633103
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 132636143
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125090639
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 133175546
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125079951
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132632024
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132634941
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133198468

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (CID 133175465) is N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is TYBXMINZZSIGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrClN3O4S/c1-20-11-16-24(30)18-26(20)33(38(3,36)37)17-7-10-27(34)32(19-22-12-14-23(29)15-13-22)21(2)28(35)31-25-8-5-4-6-9-25/h11-16,18,21,25H,4-10,17,19H2,1-3H3,(H,31,35).
What are the key properties of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 627.05 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 133175465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).