2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C27H28Cl3N3O5S2 — CID 100797796

IUPAC2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESO=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H28Cl3N3O5S2/c28-21-8-12-23(13-9-21)40(37,38)33(18-24-25(29)4-3-5-26(24)30)19-27(34)31-15-14-20-6-10-22(11-7-20)39(35,36)32-16-1-2-17-32/h3-13H,1-2,14-19H2,(H,31,34)
InChIKeySFRKYMQGXQQPKT-UHFFFAOYSA-N
MW645.03 g/mol
LogP4.98
Rot. Bonds11

About 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100797796) has the molecular formula C27H28Cl3N3O5S2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
PubChem CID100797796
Molecular FormulaC27H28Cl3N3O5S2
Molecular Weight645.03 g/mol
Exact Mass643.05
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESO=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H28Cl3N3O5S2/c28-21-8-12-23(13-9-21)40(37,38)33(18-24-25(29)4-3-5-26(24)30)19-27(34)31-15-14-20-6-10-22(11-7-20)39(35,36)32-16-1-2-17-32/h3-13H,1-2,14-19H2,(H,31,34)
InChIKeySFRKYMQGXQQPKT-UHFFFAOYSA-N
XLogP4.98
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100799790
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798420
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798562
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874513
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798825
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 126013513
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3266857
1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
CID 108782131
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide
CID 108736474
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-ethylacetamide
CID 4035991
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100797310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100797796) is 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The InChIKey is SFRKYMQGXQQPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O5S2/c28-21-8-12-23(13-9-21)40(37,38)33(18-24-25(29)4-3-5-26(24)30)19-27(34)31-15-14-20-6-10-22(11-7-20)39(35,36)32-16-1-2-17-32/h3-13H,1-2,14-19H2,(H,31,34).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 645.03 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100797796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).