4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H38ClN3O5S — CID 132739020

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C27H38ClN3O5S/c1-19(2)17-29-27(33)21(4)30(18-22-12-14-23(36-5)15-13-22)26(32)11-8-16-31(37(6,34)35)25-10-7-9-24(28)20(25)3/h7,9-10,12-15,19,21H,8,11,16-18H2,1-6H3,(H,29,33)
InChIKeyVBTFGXSTLRCKSG-UHFFFAOYSA-N
MW552.14 g/mol
LogP4.39
Rot. Bonds13

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132739020) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132739020
Molecular FormulaC27H38ClN3O5S
Molecular Weight552.14 g/mol
Exact Mass551.22
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C27H38ClN3O5S/c1-19(2)17-29-27(33)21(4)30(18-22-12-14-23(36-5)15-13-22)26(32)11-8-16-31(37(6,34)35)25-10-7-9-24(28)20(25)3/h7,9-10,12-15,19,21H,8,11,16-18H2,1-6H3,(H,29,33)
InChIKeyVBTFGXSTLRCKSG-UHFFFAOYSA-N
XLogP4.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.14
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211874
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132739054
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132748519
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071839
4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080566
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742391
N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125068543
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132683682
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082950
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739534
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082201
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132679414

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132739020) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is COc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is VBTFGXSTLRCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O5S/c1-19(2)17-29-27(33)21(4)30(18-22-12-14-23(36-5)15-13-22)26(32)11-8-16-31(37(6,34)35)25-10-7-9-24(28)20(25)3/h7,9-10,12-15,19,21H,8,11,16-18H2,1-6H3,(H,29,33).
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 552.14 g/mol, XLogP of 4.39, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132739020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).