5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide

C18H29ClN2O2S — CID 46225390

IUPAC5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/CCCCCl)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H29ClN2O2S/c1-14(2)21(15(3)4)18(8-6-7-13-19)20-24(22,23)17-11-9-16(5)10-12-17/h9-12,14-15H,6-8,13H2,1-5H3/b20-18-
InChIKeyWGSSXDZOVDPUPT-ZZEZOPTASA-N
MW372.96 g/mol
LogP4.61
Rot. Bonds8

About 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide

5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide (PubChem CID 46225390) has the molecular formula C18H29ClN2O2S and a molecular weight of 372.96 g/mol. Its IUPAC name is 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide.

Molecular Properties

Compound Name5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide
PubChem CID46225390
Molecular FormulaC18H29ClN2O2S
Molecular Weight372.96 g/mol
Exact Mass372.16
IUPAC Name5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/CCCCCl)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H29ClN2O2S/c1-14(2)21(15(3)4)18(8-6-7-13-19)20-24(22,23)17-11-9-16(5)10-12-17/h9-12,14-15H,6-8,13H2,1-5H3/b20-18-
InChIKeyWGSSXDZOVDPUPT-ZZEZOPTASA-N
XLogP4.61
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.96
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)hexanimidamide
CID 75168284
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
N,N-diethyl-N'-(4-methylphenyl)sulfonyldodecanimidamide
CID 14580436
2-(6-methoxynaphthalen-2-yl)-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide
CID 177420314
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N'-(4-chlorophenyl)sulfonyl-N,N-diethylheptanimidamide
CID 177430117
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
methyl N-(4-methylphenyl)sulfonylpentanimidate
CID 74988744
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
2,2,2-trifluoro-N-(4-methylphenyl)sulfonylethanimidoyl chloride
CID 71380234
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
5-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]pentanamide
CID 81356972

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide?
The IUPAC name of 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide (CID 46225390) is 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide.
What is the SMILES notation for 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide?
The canonical SMILES for 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide is Cc1ccc(S(=O)(=O)/N=C(/CCCCCl)N(C(C)C)C(C)C)cc1.
What is the InChIKey of 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide?
The InChIKey is WGSSXDZOVDPUPT-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H29ClN2O2S/c1-14(2)21(15(3)4)18(8-6-7-13-19)20-24(22,23)17-11-9-16(5)10-12-17/h9-12,14-15H,6-8,13H2,1-5H3/b20-18-.
What are the key properties of 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide?
5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide has a molecular weight of 372.96 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)pentanimidamide is sourced from PubChem (CID 46225390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).