N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide

C26H26ClN3O3S — CID 169372116

IUPACN-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C26H26ClN3O3S/c1-20-7-11-23(12-8-20)34(32,33)28-22-10-13-25(24(27)19-22)29-15-17-30(18-16-29)26(31)14-9-21-5-3-2-4-6-21/h2-14,19,28H,15-18H2,1H3
InChIKeyMOBWONNCXIMBDR-UHFFFAOYSA-N
MW496.03 g/mol
LogP4.81
Rot. Bonds6

About N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide

N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 169372116) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID169372116
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC NameN-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C26H26ClN3O3S/c1-20-7-11-23(12-8-20)34(32,33)28-22-10-13-25(24(27)19-22)29-15-17-30(18-16-29)26(31)14-9-21-5-3-2-4-6-21/h2-14,19,28H,15-18H2,1H3
InChIKeyMOBWONNCXIMBDR-UHFFFAOYSA-N
XLogP4.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 17354448
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 71949601
2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 43914365
5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 43914254
2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 17354459
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
N-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370719
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide (CID 169372116) is N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MOBWONNCXIMBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-20-7-11-23(12-8-20)34(32,33)28-22-10-13-25(24(27)19-22)29-15-17-30(18-16-29)26(31)14-9-21-5-3-2-4-6-21/h2-14,19,28H,15-18H2,1H3.
What are the key properties of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 496.03 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169372116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).