N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C27H38ClN3O4S — CID 132735177

IUPACN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-12-14-24(28)15-13-23)26(32)9-8-16-31(36(6,34)35)25-17-19(2)10-11-20(25)3/h10-15,17,21-22H,7-9,16,18H2,1-6H3,(H,29,33)
InChIKeyWQCMIAJGOOKWOR-UHFFFAOYSA-N
MW536.14 g/mol
LogP4.84
Rot. Bonds12

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132735177) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID132735177
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-12-14-24(28)15-13-23)26(32)9-8-16-31(36(6,34)35)25-17-19(2)10-11-20(25)3/h10-15,17,21-22H,7-9,16,18H2,1-6H3,(H,29,33)
InChIKeyWQCMIAJGOOKWOR-UHFFFAOYSA-N
XLogP4.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125111707
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727770
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100537318
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100546344
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100667138
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100596055
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125099331
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 125107659
(2R)-N-[(2S)-butan-2-yl]-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703938
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100688401
N-benzyl-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100644739

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 132735177) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is WQCMIAJGOOKWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-12-14-24(28)15-13-23)26(32)9-8-16-31(36(6,34)35)25-17-19(2)10-11-20(25)3/h10-15,17,21-22H,7-9,16,18H2,1-6H3,(H,29,33).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132735177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).