N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide

C21H26N4O3S — CID 71455759

IUPACN-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC3(C(=O)NCC#N)CCCCC3)cccc12
InChIInChI=1S/C21H26N4O3S/c1-25(2)18-10-6-9-17-16(18)8-7-11-19(17)29(27,28)24-21(12-4-3-5-13-21)20(26)23-15-14-22/h6-11,24H,3-5,12-13,15H2,1-2H3,(H,23,26)
InChIKeyHAWLJMVIYCHADS-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.53
Rot. Bonds6

About N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide

N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 71455759) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID71455759
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC3(C(=O)NCC#N)CCCCC3)cccc12
InChIInChI=1S/C21H26N4O3S/c1-25(2)18-10-6-9-17-16(18)8-7-11-19(17)29(27,28)24-21(12-4-3-5-13-21)20(26)23-15-14-22/h6-11,24H,3-5,12-13,15H2,1-2H3,(H,23,26)
InChIKeyHAWLJMVIYCHADS-UHFFFAOYSA-N
XLogP2.53
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide (CID 71455759) is N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide is CN(C)c1cccc2c(S(=O)(=O)NC3(C(=O)NCC#N)CCCCC3)cccc12.
What is the InChIKey of N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is HAWLJMVIYCHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-25(2)18-10-6-9-17-16(18)8-7-11-19(17)29(27,28)24-21(12-4-3-5-13-21)20(26)23-15-14-22/h6-11,24H,3-5,12-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide?
N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 71455759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).