3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide

C23H29ClN4O4S — CID 92872241

IUPAC3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CCNCC2)cc1Cl
InChIInChI=1S/C23H29ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,25,27H,2-3,8-12,15H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyQVSKSLQAVBCQGF-SFHVURJKSA-N
MW493.03 g/mol
LogP2.77
Rot. Bonds7

About 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide (PubChem CID 92872241) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
PubChem CID92872241
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CCNCC2)cc1Cl
InChIInChI=1S/C23H29ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,25,27H,2-3,8-12,15H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyQVSKSLQAVBCQGF-SFHVURJKSA-N
XLogP2.77
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methanesulfonamido)-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333521
N-(oxolan-2-ylmethyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333531
3-[(4-ethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333530
3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059230
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide
CID 46333711
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333780
N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46379625
N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872291
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333723

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide (CID 92872241) is 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CCNCC2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide?
The InChIKey is QVSKSLQAVBCQGF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,25,27H,2-3,8-12,15H2,1H3,(H,26,29)/t18-/m0/s1.
What are the key properties of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide?
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide has a molecular weight of 493.03 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 92872241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).