2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide

C29H26Cl2N4O5S2 — CID 175505444

IUPAC2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccnc1)N1CCN(Cc2cccc(N(S(=O)(=O)c3ccccc3Cl)S(=O)(=O)c3ccccc3Cl)c2)CC1
InChIInChI=1S/C29H26Cl2N4O5S2/c30-25-10-1-3-12-27(25)41(37,38)35(42(39,40)28-13-4-2-11-26(28)31)24-9-5-7-22(19-24)21-33-15-17-34(18-16-33)29(36)23-8-6-14-32-20-23/h1-14,19-20H,15-18,21H2
InChIKeyMRBJFIHYJRZVGI-UHFFFAOYSA-N
MW645.59 g/mol
LogP4.93
Rot. Bonds8

About 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide

2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 175505444) has the molecular formula C29H26Cl2N4O5S2 and a molecular weight of 645.59 g/mol. Its IUPAC name is 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
PubChem CID175505444
Molecular FormulaC29H26Cl2N4O5S2
Molecular Weight645.59 g/mol
Exact Mass644.07
IUPAC Name2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccnc1)N1CCN(Cc2cccc(N(S(=O)(=O)c3ccccc3Cl)S(=O)(=O)c3ccccc3Cl)c2)CC1
InChIInChI=1S/C29H26Cl2N4O5S2/c30-25-10-1-3-12-27(25)41(37,38)35(42(39,40)28-13-4-2-11-26(28)31)24-9-5-7-22(19-24)21-33-15-17-34(18-16-33)29(36)23-8-6-14-32-20-23/h1-14,19-20H,15-18,21H2
InChIKeyMRBJFIHYJRZVGI-UHFFFAOYSA-N
XLogP4.93
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.59
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
CID 170565465
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
[3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 60527613
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17366428
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
[3-(dimethylamino)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856681
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide (CID 175505444) is 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide is O=C(c1cccnc1)N1CCN(Cc2cccc(N(S(=O)(=O)c3ccccc3Cl)S(=O)(=O)c3ccccc3Cl)c2)CC1.
What is the InChIKey of 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is MRBJFIHYJRZVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O5S2/c30-25-10-1-3-12-27(25)41(37,38)35(42(39,40)28-13-4-2-11-26(28)31)24-9-5-7-22(19-24)21-33-15-17-34(18-16-33)29(36)23-8-6-14-32-20-23/h1-14,19-20H,15-18,21H2.
What are the key properties of 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide?
2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 645.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 175505444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).