2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C28H32ClN3O6S2 — CID 100798825

IUPAC2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C28H32ClN3O6S2/c1-38-27-14-13-25(19-26(27)29)40(36,37)32(20-23-7-3-2-4-8-23)21-28(33)30-16-15-22-9-11-24(12-10-22)39(34,35)31-17-5-6-18-31/h2-4,7-14,19H,5-6,15-18,20-21H2,1H3,(H,30,33)
InChIKeyYNHVUJCALNOYRL-UHFFFAOYSA-N
MW606.17 g/mol
LogP3.68
Rot. Bonds12

About 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100798825) has the molecular formula C28H32ClN3O6S2 and a molecular weight of 606.17 g/mol. Its IUPAC name is 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
PubChem CID100798825
Molecular FormulaC28H32ClN3O6S2
Molecular Weight606.17 g/mol
Exact Mass605.14
IUPAC Name2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C28H32ClN3O6S2/c1-38-27-14-13-25(19-26(27)29)40(36,37)32(20-23-7-3-2-4-8-23)21-28(33)30-16-15-22-9-11-24(12-10-22)39(34,35)31-17-5-6-18-31/h2-4,7-14,19H,5-6,15-18,20-21H2,1H3,(H,30,33)
InChIKeyYNHVUJCALNOYRL-UHFFFAOYSA-N
XLogP3.68
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.17
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100797310
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-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798562
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-cyclopropylacetamide
CID 1251344
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100797796
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100800412
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 2984766
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969
N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126395875

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100798825) is 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The InChIKey is YNHVUJCALNOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6S2/c1-38-27-14-13-25(19-26(27)29)40(36,37)32(20-23-7-3-2-4-8-23)21-28(33)30-16-15-22-9-11-24(12-10-22)39(34,35)31-17-5-6-18-31/h2-4,7-14,19H,5-6,15-18,20-21H2,1H3,(H,30,33).
What are the key properties of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 606.17 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100798825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).