N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide

C27H30ClN3O3S — CID 17091612

IUPACN-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-19(2)21-9-11-22(12-10-21)27(32)29-25-6-4-5-24(28)26(25)30-15-17-31(18-16-30)35(33,34)23-13-7-20(3)8-14-23/h4-14,19H,15-18H2,1-3H3,(H,29,32)
InChIKeyLWDODJKUWPIPLC-UHFFFAOYSA-N
MW512.08 g/mol
LogP5.54
Rot. Bonds6

About N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide

N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide (PubChem CID 17091612) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide
PubChem CID17091612
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameN-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-19(2)21-9-11-22(12-10-21)27(32)29-25-6-4-5-24(28)26(25)30-15-17-31(18-16-30)35(33,34)23-13-7-20(3)8-14-23/h4-14,19H,15-18H2,1-3H3,(H,29,32)
InChIKeyLWDODJKUWPIPLC-UHFFFAOYSA-N
XLogP5.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide (CID 17091612) is N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide is Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide?
The InChIKey is LWDODJKUWPIPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-19(2)21-9-11-22(12-10-21)27(32)29-25-6-4-5-24(28)26(25)30-15-17-31(18-16-30)35(33,34)23-13-7-20(3)8-14-23/h4-14,19H,15-18H2,1-3H3,(H,29,32).
What are the key properties of N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide?
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide has a molecular weight of 512.08 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17091612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).