4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

C26H26ClN5O2S — CID 59689469

IUPAC4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccc(S(=O)(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1Cl
InChIInChI=1S/C26H26ClN5O2S/c1-19-12-13-22(16-23(19)27)35(33,34)32-15-14-31(17-25(32)21-9-4-3-5-10-21)26(29-18-28)30-24-11-7-6-8-20(24)2/h3-13,16,25H,14-15,17H2,1-2H3,(H,29,30)
InChIKeyYYVAYLZVEYPJEL-UHFFFAOYSA-N
MW508.05 g/mol
LogP4.76
Rot. Bonds4

About 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (PubChem CID 59689469) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
PubChem CID59689469
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC Name4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccc(S(=O)(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1Cl
InChIInChI=1S/C26H26ClN5O2S/c1-19-12-13-22(16-23(19)27)35(33,34)32-15-14-31(17-25(32)21-9-4-3-5-10-21)26(29-18-28)30-24-11-7-6-8-20(24)2/h3-13,16,25H,14-15,17H2,1-2H3,(H,29,30)
InChIKeyYYVAYLZVEYPJEL-UHFFFAOYSA-N
XLogP4.76
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.05
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59689551
N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59689981
4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59690338
N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690676
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
CID 59689588
N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690601
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide
CID 59690616
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 59689487
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide
CID 59690198
benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate
CID 59689684
N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 44567972
1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine
CID 154800979

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The IUPAC name of 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (CID 59689469) is 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is Cc1ccc(S(=O)(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The InChIKey is YYVAYLZVEYPJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-19-12-13-22(16-23(19)27)35(33,34)32-15-14-31(17-25(32)21-9-4-3-5-10-21)26(29-18-28)30-24-11-7-6-8-20(24)2/h3-13,16,25H,14-15,17H2,1-2H3,(H,29,30).
What are the key properties of 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide has a molecular weight of 508.05 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 59689469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).