4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide

C22H24ClN5O3S — CID 55797394

IUPAC4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Cn2ccnc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O3S/c23-20-4-6-21(7-5-20)32(30,31)28-12-10-27(11-13-28)22(29)25-15-18-2-1-3-19(14-18)16-26-9-8-24-17-26/h1-9,14,17H,10-13,15-16H2,(H,25,29)
InChIKeyUNHNXNDOIAWNIV-UHFFFAOYSA-N
MW473.99 g/mol
LogP2.80
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide

4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 55797394) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID55797394
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Cn2ccnc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O3S/c23-20-4-6-21(7-5-20)32(30,31)28-12-10-27(11-13-28)22(29)25-15-18-2-1-3-19(14-18)16-26-9-8-24-17-26/h1-9,14,17H,10-13,15-16H2,(H,25,29)
InChIKeyUNHNXNDOIAWNIV-UHFFFAOYSA-N
XLogP2.80
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55852556
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 86879890
3-(imidazol-1-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 155945227
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 43917919
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
4-(4-chlorophenyl)sulfonyl-N-[[4-(diethylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 55795812
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43917946
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide (CID 55797394) is 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide is O=C(NCc1cccc(Cn2ccnc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is UNHNXNDOIAWNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c23-20-4-6-21(7-5-20)32(30,31)28-12-10-27(11-13-28)22(29)25-15-18-2-1-3-19(14-18)16-26-9-8-24-17-26/h1-9,14,17H,10-13,15-16H2,(H,25,29).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55797394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).