2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide

C16H27N3O3S2 — CID 89118390

IUPAC2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2nc(CC=O)cs2)CC1
InChIInChI=1S/C16H27N3O3S2/c1-16(2,3)24(21,22)19-13-6-4-12(5-7-13)10-17-15-18-14(8-9-20)11-23-15/h9,11-13,19H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyQNELEDDSZWEXPZ-UHFFFAOYSA-N
MW373.54 g/mol
LogP2.57
Rot. Bonds7

About 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 89118390) has the molecular formula C16H27N3O3S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID89118390
Molecular FormulaC16H27N3O3S2
Molecular Weight373.54 g/mol
Exact Mass373.15
IUPAC Name2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2nc(CC=O)cs2)CC1
InChIInChI=1S/C16H27N3O3S2/c1-16(2,3)24(21,22)19-13-6-4-12(5-7-13)10-17-15-18-14(8-9-20)11-23-15/h9,11-13,19H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyQNELEDDSZWEXPZ-UHFFFAOYSA-N
XLogP2.57
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide (CID 89118390) is 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CCC(CNc2nc(CC=O)cs2)CC1.
What is the InChIKey of 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is QNELEDDSZWEXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S2/c1-16(2,3)24(21,22)19-13-6-4-12(5-7-13)10-17-15-18-14(8-9-20)11-23-15/h9,11-13,19H,4-8,10H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 373.54 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[4-(2-oxoethyl)-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 89118390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).