[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

C35H43N3O5S — CID 99848114

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C35H43N3O5S/c1-25(2)30-17-16-26(3)22-33(30)43-35(40)31-14-7-8-15-32(31)36-34(39)28-12-9-13-29(23-28)44(41,42)38-20-18-37(19-21-38)24-27-10-5-4-6-11-27/h4-15,23,25-26,30,33H,16-22,24H2,1-3H3,(H,36,39)/t26-,30+,33-/m0/s1
InChIKeyKCPZNGCZFMQZCF-YHZHOBPQSA-N
MW617.81 g/mol
LogP6.06
Rot. Bonds9

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (PubChem CID 99848114) has the molecular formula C35H43N3O5S and a molecular weight of 617.81 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
PubChem CID99848114
Molecular FormulaC35H43N3O5S
Molecular Weight617.81 g/mol
Exact Mass617.29
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C35H43N3O5S/c1-25(2)30-17-16-26(3)22-33(30)43-35(40)31-14-7-8-15-32(31)36-34(39)28-12-9-13-29(23-28)44(41,42)38-20-18-37(19-21-38)24-27-10-5-4-6-11-27/h4-15,23,25-26,30,33H,16-22,24H2,1-3H3,(H,36,39)/t26-,30+,33-/m0/s1
InChIKeyKCPZNGCZFMQZCF-YHZHOBPQSA-N
XLogP6.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413124
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 4566777
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 26915695
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
N-ethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzamide
CID 3241862
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971821
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (CID 99848114) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The InChIKey is KCPZNGCZFMQZCF-YHZHOBPQSA-N. The full InChI is InChI=1S/C35H43N3O5S/c1-25(2)30-17-16-26(3)22-33(30)43-35(40)31-14-7-8-15-32(31)36-34(39)28-12-9-13-29(23-28)44(41,42)38-20-18-37(19-21-38)24-27-10-5-4-6-11-27/h4-15,23,25-26,30,33H,16-22,24H2,1-3H3,(H,36,39)/t26-,30+,33-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate has a molecular weight of 617.81 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 99848114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).