N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

C28H31N3O3S2 — CID 28591553

IUPACN-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H31N3O3S2/c1-29(36(33,34)27-16-14-26(35-2)15-17-27)25-12-10-24(11-13-25)28(32)31-21-19-30(20-22-31)18-6-9-23-7-4-3-5-8-23/h3-17H,18-22H2,1-2H3/b9-6+
InChIKeyDDMMRGTUTNTYSR-RMKNXTFCSA-N
MW521.71 g/mol
LogP4.70
Rot. Bonds8

About N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 28591553) has the molecular formula C28H31N3O3S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID28591553
Molecular FormulaC28H31N3O3S2
Molecular Weight521.71 g/mol
Exact Mass521.18
IUPAC NameN-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H31N3O3S2/c1-29(36(33,34)27-16-14-26(35-2)15-17-27)25-12-10-24(11-13-25)28(32)31-21-19-30(20-22-31)18-6-9-23-7-4-3-5-8-23/h3-17H,18-22H2,1-2H3/b9-6+
InChIKeyDDMMRGTUTNTYSR-RMKNXTFCSA-N
XLogP4.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2422630
N-methyl-4-methylsulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 28591462
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N,4-dimethyl-N-[4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]phenyl]benzenesulfonamide
CID 92649244
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55491399
N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 17200401
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
[3-(dimethylamino)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6213753
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide
CID 55358304
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 28591553) is N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is DDMMRGTUTNTYSR-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H31N3O3S2/c1-29(36(33,34)27-16-14-26(35-2)15-17-27)25-12-10-24(11-13-25)28(32)31-21-19-30(20-22-31)18-6-9-23-7-4-3-5-8-23/h3-17H,18-22H2,1-2H3/b9-6+.
What are the key properties of N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 521.71 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 28591553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).