2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C28H32ClN3O6S — CID 98055495

IUPAC2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O6S/c1-5-24(32(39(4,35)36)21-13-11-20(29)12-14-21)28(34)31-23-9-7-6-8-22(23)27(33)30-17-16-19-10-15-25(37-2)26(18-19)38-3/h6-15,18,24H,5,16-17H2,1-4H3,(H,30,33)(H,31,34)/t24-/m1/s1
InChIKeyYHFYYDNVBFZKIY-XMMPIXPASA-N
MW574.10 g/mol
LogP4.51
Rot. Bonds12

About 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 98055495) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID98055495
Molecular FormulaC28H32ClN3O6S
Molecular Weight574.10 g/mol
Exact Mass573.17
IUPAC Name2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O6S/c1-5-24(32(39(4,35)36)21-13-11-20(29)12-14-21)28(34)31-23-9-7-6-8-22(23)27(33)30-17-16-19-10-15-25(37-2)26(18-19)38-3/h6-15,18,24H,5,16-17H2,1-4H3,(H,30,33)(H,31,34)/t24-/m1/s1
InChIKeyYHFYYDNVBFZKIY-XMMPIXPASA-N
XLogP4.51
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.10
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide
CID 98055539
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
2-[(4-chlorophenyl)methylsulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 18891430
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132667624
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]benzamide
CID 92680845
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-naphthalen-2-yloxybutanoyl]amino]benzamide
CID 30384438
2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide
CID 132673565
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132663846
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766
2-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-(methanesulfonamido)benzamide
CID 43885687

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 98055495) is 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is CC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is YHFYYDNVBFZKIY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-5-24(32(39(4,35)36)21-13-11-20(29)12-14-21)28(34)31-23-9-7-6-8-22(23)27(33)30-17-16-19-10-15-25(37-2)26(18-19)38-3/h6-15,18,24H,5,16-17H2,1-4H3,(H,30,33)(H,31,34)/t24-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 574.10 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 98055495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).