N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide

C15H21N3O2S — CID 72815570

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2CCC(CN)CC2)c1
InChIInChI=1S/C15H21N3O2S/c16-9-12-4-6-13(7-5-12)11-18-21(19,20)15-3-1-2-14(8-15)10-17/h1-3,8,12-13,18H,4-7,9,11,16H2
InChIKeyHFAKZFYJEAPQRF-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.60
Rot. Bonds5

About N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide

N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide (PubChem CID 72815570) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide
PubChem CID72815570
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2CCC(CN)CC2)c1
InChIInChI=1S/C15H21N3O2S/c16-9-12-4-6-13(7-5-12)11-18-21(19,20)15-3-1-2-14(8-15)10-17/h1-3,8,12-13,18H,4-7,9,11,16H2
InChIKeyHFAKZFYJEAPQRF-UHFFFAOYSA-N
XLogP1.60
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide (CID 72815570) is N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCC2CCC(CN)CC2)c1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide?
The InChIKey is HFAKZFYJEAPQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c16-9-12-4-6-13(7-5-12)11-18-21(19,20)15-3-1-2-14(8-15)10-17/h1-3,8,12-13,18H,4-7,9,11,16H2.
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 72815570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).