N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide

C19H28N4O3S — CID 142973960

IUPACN-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide
SMILESCC(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1.N#CCNC=O
InChIInChI=1S/C16H24N2O2S.C3H4N2O/c1-14(12-15-8-4-2-5-9-15)17-13-18-21(19,20)16-10-6-3-7-11-16;4-1-2-5-3-6/h3,6-7,10-11,13-15H,2,4-5,8-9,12H2,1H3,(H,17,18);3H,2H2,(H,5,6)
InChIKeyAXHXRPDCNLDRBH-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.61
Rot. Bonds8

About N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide

N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide (PubChem CID 142973960) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide
PubChem CID142973960
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide
SMILESCC(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1.N#CCNC=O
InChIInChI=1S/C16H24N2O2S.C3H4N2O/c1-14(12-15-8-4-2-5-9-15)17-13-18-21(19,20)16-10-6-3-7-11-16;4-1-2-5-3-6/h3,6-7,10-11,13-15H,2,4-5,8-9,12H2,1H3,(H,17,18);3H,2H2,(H,5,6)
InChIKeyAXHXRPDCNLDRBH-UHFFFAOYSA-N
XLogP2.61
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate
CID 68717288
N-[(1R)-1-cycloheptylethyl]benzenesulfonamide
CID 81393099
2,2-bis(benzenesulfonyl)ethylcyclooctane
CID 132937122
N-[(1S)-1-cyclopentylethyl]benzenesulfonamide
CID 81388674
N-[2-(benzenesulfonamido)-1,2-dicyclohexylethyl]benzenesulfonamide
CID 67266397
N-(2-amino-1-cyclohexylethyl)benzenesulfonamide
CID 61122381
2-[[(S)-cyclopentyl(phenyl)methyl]amino]acetonitrile
CID 95619544
2-[[cyclopentyl(phenyl)methyl]amino]acetonitrile
CID 56785981
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
CID 13192838
3-(benzenesulfonamido)-N-(cyclohexylmethyl)-2-hydroxybutanamide
CID 134349887
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
CID 68947386

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide?
The IUPAC name of N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide (CID 142973960) is N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide.
What is the SMILES notation for N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide?
The canonical SMILES for N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide is CC(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1.N#CCNC=O.
What is the InChIKey of N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide?
The InChIKey is AXHXRPDCNLDRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C3H4N2O/c1-14(12-15-8-4-2-5-9-15)17-13-18-21(19,20)16-10-6-3-7-11-16;4-1-2-5-3-6/h3,6-7,10-11,13-15H,2,4-5,8-9,12H2,1H3,(H,17,18);3H,2H2,(H,5,6).
What are the key properties of N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide?
N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide has a molecular weight of 392.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide is sourced from PubChem (CID 142973960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).