N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide

C16H34N2O2S — CID 63832978

IUPACN-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide
SMILESCCCN(C1(CN)CCCC(C)C1)S(=O)(=O)CCC(C)C
InChIInChI=1S/C16H34N2O2S/c1-5-10-18(21(19,20)11-8-14(2)3)16(13-17)9-6-7-15(4)12-16/h14-15H,5-13,17H2,1-4H3
InChIKeyRWSSYQTWQOYYDB-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.98
Rot. Bonds8

About N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide

N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide (PubChem CID 63832978) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide
PubChem CID63832978
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC NameN-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide
SMILESCCCN(C1(CN)CCCC(C)C1)S(=O)(=O)CCC(C)C
InChIInChI=1S/C16H34N2O2S/c1-5-10-18(21(19,20)11-8-14(2)3)16(13-17)9-6-7-15(4)12-16/h14-15H,5-13,17H2,1-4H3
InChIKeyRWSSYQTWQOYYDB-UHFFFAOYSA-N
XLogP2.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide?
The IUPAC name of N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide (CID 63832978) is N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide is CCCN(C1(CN)CCCC(C)C1)S(=O)(=O)CCC(C)C.
What is the InChIKey of N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide?
The InChIKey is RWSSYQTWQOYYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-5-10-18(21(19,20)11-8-14(2)3)16(13-17)9-6-7-15(4)12-16/h14-15H,5-13,17H2,1-4H3.
What are the key properties of N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide?
N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide has a molecular weight of 318.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyl-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 63832978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).