N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H38BrN3O4S — CID 125077891

IUPACN-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H38BrN3O4S/c1-19(2)17-29-27(33)22(5)30(18-23-9-11-24(28)12-10-23)26(32)8-7-13-31(36(6,34)35)25-15-20(3)14-21(4)16-25/h9-12,14-16,19,22H,7-8,13,17-18H2,1-6H3,(H,29,33)/t22-/m1/s1
InChIKeyFDPPJXZMXKWWGU-JOCHJYFZSA-N
MW580.59 g/mol
LogP4.80
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125077891) has the molecular formula C27H38BrN3O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125077891
Molecular FormulaC27H38BrN3O4S
Molecular Weight580.59 g/mol
Exact Mass579.18
IUPAC NameN-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H38BrN3O4S/c1-19(2)17-29-27(33)22(5)30(18-23-9-11-24(28)12-10-23)26(32)8-7-13-31(36(6,34)35)25-15-20(3)14-21(4)16-25/h9-12,14-16,19,22H,7-8,13,17-18H2,1-6H3,(H,29,33)/t22-/m1/s1
InChIKeyFDPPJXZMXKWWGU-JOCHJYFZSA-N
XLogP4.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730977
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132629718
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211637
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132624999
N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085503
N-[(4-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211876
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082918
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100735811
N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078845
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]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100736027
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132729657

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125077891) is N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is FDPPJXZMXKWWGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H38BrN3O4S/c1-19(2)17-29-27(33)22(5)30(18-23-9-11-24(28)12-10-23)26(32)8-7-13-31(36(6,34)35)25-15-20(3)14-21(4)16-25/h9-12,14-16,19,22H,7-8,13,17-18H2,1-6H3,(H,29,33)/t22-/m1/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 580.59 g/mol, XLogP of 4.80, 12 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-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125077891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).