N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C30H40N2O4S2 — CID 5233204

IUPACN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H40N2O4S2/c1-6-36-19-10-18-32(38(34,35)27-15-13-26(14-16-27)30(3,4)5)23-29(33)31(21-25-11-8-7-9-12-25)22-28-24(2)17-20-37-28/h7-9,11-17,20H,6,10,18-19,21-23H2,1-5H3
InChIKeyKGIABKPUSRSNFQ-UHFFFAOYSA-N
MW556.79 g/mol
LogP6.00
Rot. Bonds13

About N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5233204) has the molecular formula C30H40N2O4S2 and a molecular weight of 556.79 g/mol. Its IUPAC name is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID5233204
Molecular FormulaC30H40N2O4S2
Molecular Weight556.79 g/mol
Exact Mass556.24
IUPAC NameN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H40N2O4S2/c1-6-36-19-10-18-32(38(34,35)27-15-13-26(14-16-27)30(3,4)5)23-29(33)31(21-25-11-8-7-9-12-25)22-28-24(2)17-20-37-28/h7-9,11-17,20H,6,10,18-19,21-23H2,1-5H3
InChIKeyKGIABKPUSRSNFQ-UHFFFAOYSA-N
XLogP6.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4565520
N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206061
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5064445
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-benzyl-2-[dimethylcarbamoyl(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3653150
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3437508
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3575511
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
CID 3649573
N-benzyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4258058
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
CID 5099512
N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4252734
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206527

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5233204) is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is KGIABKPUSRSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4S2/c1-6-36-19-10-18-32(38(34,35)27-15-13-26(14-16-27)30(3,4)5)23-29(33)31(21-25-11-8-7-9-12-25)22-28-24(2)17-20-37-28/h7-9,11-17,20H,6,10,18-19,21-23H2,1-5H3.
What are the key properties of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 556.79 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5233204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).