2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H26N2O5S2 — CID 3311643

IUPAC2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C1CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-18-11-12-33-24(18)15-26(14-19-7-10-22-23(13-19)32-17-31-22)25(28)16-27(20-8-9-20)34(29,30)21-5-3-2-4-6-21/h2-7,10-13,20H,8-9,14-17H2,1H3
InChIKeyXKXMVVSUJCYUBH-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.17
Rot. Bonds9

About 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3311643) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3311643
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C1CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-18-11-12-33-24(18)15-26(14-19-7-10-22-23(13-19)32-17-31-22)25(28)16-27(20-8-9-20)34(29,30)21-5-3-2-4-6-21/h2-7,10-13,20H,8-9,14-17H2,1H3
InChIKeyXKXMVVSUJCYUBH-UHFFFAOYSA-N
XLogP4.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide
CID 4539835
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 3341108
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 93114623
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide
CID 92962711
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93114632
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3483826
2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5075384
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4041526
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 4032304
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3634212
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4296825
N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3657187

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3311643) is 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C1CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XKXMVVSUJCYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-18-11-12-33-24(18)15-26(14-19-7-10-22-23(13-19)32-17-31-22)25(28)16-27(20-8-9-20)34(29,30)21-5-3-2-4-6-21/h2-7,10-13,20H,8-9,14-17H2,1H3.
What are the key properties of 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 498.63 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3311643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).