2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide

C19H37N5O2S — CID 70939354

IUPAC2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCNc1ccn(CCCCNCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C19H37N5O2S/c1-19(2,3)27(25,26)23-17-9-7-16(8-10-17)15-21-12-5-6-13-24-14-11-18(20-4)22-24/h11,14,16-17,21,23H,5-10,12-13,15H2,1-4H3,(H,20,22)
InChIKeyXGFBZIBSWJUWRD-UHFFFAOYSA-N
MW399.61 g/mol
LogP2.57
Rot. Bonds10

About 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939354) has the molecular formula C19H37N5O2S and a molecular weight of 399.61 g/mol. Its IUPAC name is 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939354
Molecular FormulaC19H37N5O2S
Molecular Weight399.61 g/mol
Exact Mass399.27
IUPAC Name2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCNc1ccn(CCCCNCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C19H37N5O2S/c1-19(2,3)27(25,26)23-17-9-7-16(8-10-17)15-21-12-5-6-13-24-14-11-18(20-4)22-24/h11,14,16-17,21,23H,5-10,12-13,15H2,1-4H3,(H,20,22)
InChIKeyXGFBZIBSWJUWRD-UHFFFAOYSA-N
XLogP2.57
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70939354) is 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide is CNc1ccn(CCCCNCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)n1.
What is the InChIKey of 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is XGFBZIBSWJUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2S/c1-19(2,3)27(25,26)23-17-9-7-16(8-10-17)15-21-12-5-6-13-24-14-11-18(20-4)22-24/h11,14,16-17,21,23H,5-10,12-13,15H2,1-4H3,(H,20,22).
What are the key properties of 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 399.61 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[4-[3-(methylamino)pyrazol-1-yl]butylamino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).