N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide

C23H32N2O2S — CID 18477611

IUPACN'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide
SMILESCCCC(C)N(/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)C(C)CCC
InChIInChI=1S/C23H32N2O2S/c1-5-13-19(3)25(20(4)14-6-2)23(21-15-9-7-10-16-21)24-28(26,27)22-17-11-8-12-18-22/h7-12,15-20H,5-6,13-14H2,1-4H3/b24-23+
InChIKeyZRSBPGBYVXNFMS-WCWDXBQESA-N
MW400.59 g/mol
LogP5.50
Rot. Bonds9

About N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide

N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide (PubChem CID 18477611) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide
PubChem CID18477611
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC NameN'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide
SMILESCCCC(C)N(/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)C(C)CCC
InChIInChI=1S/C23H32N2O2S/c1-5-13-19(3)25(20(4)14-6-2)23(21-15-9-7-10-16-21)24-28(26,27)22-17-11-8-12-18-22/h7-12,15-20H,5-6,13-14H2,1-4H3/b24-23+
InChIKeyZRSBPGBYVXNFMS-WCWDXBQESA-N
XLogP5.50
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(benzenesulfonyl)-N-methyl-N-phenylbenzenecarboximidamide
CID 6519001
N'-(benzenesulfonyl)-4-chloro-N,N-diethylbenzenecarboximidamide
CID 6020592
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
pentan-2-yl benzenesulfonate
CID 89440209
N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide
CID 7721969
N'-(benzenesulfonyl)ethanimidamide
CID 3716690
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide
CID 2906200
3-acetyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43430441
N'-[4-[4-[[diethylamino(phenyl)methylidene]amino]phenyl]sulfonylphenyl]-N,N-diethylbenzenecarboximidamide
CID 58753464

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide (CID 18477611) is N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide is CCCC(C)N(/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)C(C)CCC.
What is the InChIKey of N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide?
The InChIKey is ZRSBPGBYVXNFMS-WCWDXBQESA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-5-13-19(3)25(20(4)14-6-2)23(21-15-9-7-10-16-21)24-28(26,27)22-17-11-8-12-18-22/h7-12,15-20H,5-6,13-14H2,1-4H3/b24-23+.
What are the key properties of N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide?
N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide has a molecular weight of 400.59 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N,N-di(pentan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 18477611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).