N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C30H37N3O5S — CID 132688205

IUPACN-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37N3O5S/c1-6-26(30(35)31-7-2)32(20-24-16-12-22(3)13-17-24)29(34)21-33(27-10-8-9-11-28(27)38-5)39(36,37)25-18-14-23(4)15-19-25/h8-19,26H,6-7,20-21H2,1-5H3,(H,31,35)
InChIKeyKCDAHLXHMTXUSB-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.45
Rot. Bonds12

About N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132688205) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132688205
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC NameN-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37N3O5S/c1-6-26(30(35)31-7-2)32(20-24-16-12-22(3)13-17-24)29(34)21-33(27-10-8-9-11-28(27)38-5)39(36,37)25-18-14-23(4)15-19-25/h8-19,26H,6-7,20-21H2,1-5H3,(H,31,35)
InChIKeyKCDAHLXHMTXUSB-UHFFFAOYSA-N
XLogP4.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691742
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132944123
2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749189
2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132688438
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100646572
(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125098901
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132635996
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132678325
(2S)-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560458
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537703
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132692963
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132689069

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132688205) is N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is KCDAHLXHMTXUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-6-26(30(35)31-7-2)32(20-24-16-12-22(3)13-17-24)29(34)21-33(27-10-8-9-11-28(27)38-5)39(36,37)25-18-14-23(4)15-19-25/h8-19,26H,6-7,20-21H2,1-5H3,(H,31,35).
What are the key properties of N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 551.71 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132688205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).