2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C29H35N3O7S2 — CID 100797310

IUPAC2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)c1
InChIInChI=1S/C29H35N3O7S2/c1-38-25-12-15-27(39-2)28(20-25)41(36,37)32(21-24-8-4-3-5-9-24)22-29(33)30-17-16-23-10-13-26(14-11-23)40(34,35)31-18-6-7-19-31/h3-5,8-15,20H,6-7,16-19,21-22H2,1-2H3,(H,30,33)
InChIKeyUGXVCKRDTDLQER-UHFFFAOYSA-N
MW601.75 g/mol
LogP3.04
Rot. Bonds13

About 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100797310) has the molecular formula C29H35N3O7S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
PubChem CID100797310
Molecular FormulaC29H35N3O7S2
Molecular Weight601.75 g/mol
Exact Mass601.19
IUPAC Name2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)c1
InChIInChI=1S/C29H35N3O7S2/c1-38-25-12-15-27(39-2)28(20-25)41(36,37)32(21-24-8-4-3-5-9-24)22-29(33)30-17-16-23-10-13-26(14-11-23)40(34,35)31-18-6-7-19-31/h3-5,8-15,20H,6-7,16-19,21-22H2,1-2H3,(H,30,33)
InChIKeyUGXVCKRDTDLQER-UHFFFAOYSA-N
XLogP3.04
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798825
2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100799790
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 3117777
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)acetamide
CID 3655760
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-butan-2-ylacetamide
CID 4693114
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798562
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
2-[benzyl(methylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113150436
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008
2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236349

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100797310) is 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)c1.
What is the InChIKey of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The InChIKey is UGXVCKRDTDLQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S2/c1-38-25-12-15-27(39-2)28(20-25)41(36,37)32(21-24-8-4-3-5-9-24)22-29(33)30-17-16-23-10-13-26(14-11-23)40(34,35)31-18-6-7-19-31/h3-5,8-15,20H,6-7,16-19,21-22H2,1-2H3,(H,30,33).
What are the key properties of 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 601.75 g/mol, XLogP of 3.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100797310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).