4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide

C20H27N3O6S2 — CID 42029597

IUPAC4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O6S2/c1-15(16-6-10-18(11-7-16)30(21,25)26)22-20(24)5-4-14-23(2)31(27,28)19-12-8-17(29-3)9-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)(H2,21,25,26)/t15-/m1/s1
InChIKeyBFEOKEGTJKFQKA-OAHLLOKOSA-N
MW469.59 g/mol
LogP1.62
Rot. Bonds10

About 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 42029597) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID42029597
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O6S2/c1-15(16-6-10-18(11-7-16)30(21,25)26)22-20(24)5-4-14-23(2)31(27,28)19-12-8-17(29-3)9-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)(H2,21,25,26)/t15-/m1/s1
InChIKeyBFEOKEGTJKFQKA-OAHLLOKOSA-N
XLogP1.62
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 18145083
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24616283
4-[benzenesulfonyl(methyl)amino]-N-(1-phenylethyl)butanamide
CID 132654297
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 133165854
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 125059760
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46655665
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 125058379
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165753
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364090

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide (CID 42029597) is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide is COc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is BFEOKEGTJKFQKA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-15(16-6-10-18(11-7-16)30(21,25)26)22-20(24)5-4-14-23(2)31(27,28)19-12-8-17(29-3)9-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)(H2,21,25,26)/t15-/m1/s1.
What are the key properties of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide?
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 469.59 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 42029597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).