N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C27H38ClN3O4S — CID 132735204

IUPACN-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-7-24(26(33)29-27(3,4)5)30(19-21-12-8-11-20(2)17-21)25(32)15-10-16-31(36(6,34)35)23-14-9-13-22(28)18-23/h8-9,11-14,17-18,24H,7,10,15-16,19H2,1-6H3,(H,29,33)
InChIKeyYCNBOCLJQIGJKC-UHFFFAOYSA-N
MW536.14 g/mol
LogP4.92
Rot. Bonds11

About N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132735204) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132735204
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC NameN-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-7-24(26(33)29-27(3,4)5)30(19-21-12-8-11-20(2)17-21)25(32)15-10-16-31(36(6,34)35)23-14-9-13-22(28)18-23/h8-9,11-14,17-18,24H,7,10,15-16,19H2,1-6H3,(H,29,33)
InChIKeyYCNBOCLJQIGJKC-UHFFFAOYSA-N
XLogP4.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132735205
N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731032
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133148345
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645
N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132738487
N-butan-2-yl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132729679
N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125100618
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147196
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 133146057
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623950

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 132735204) is N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is YCNBOCLJQIGJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-7-24(26(33)29-27(3,4)5)30(19-21-12-8-11-20(2)17-21)25(32)15-10-16-31(36(6,34)35)23-14-9-13-22(28)18-23/h8-9,11-14,17-18,24H,7,10,15-16,19H2,1-6H3,(H,29,33).
What are the key properties of N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132735204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).