2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C19H33N5O2S — CID 111316748

IUPAC2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H33N5O2S/c1-15(2)24-13-9-17(10-14-24)23-19(20-4)21-11-12-22-27(25,26)18-7-5-16(3)6-8-18/h5-8,15,17,22H,9-14H2,1-4H3,(H2,20,21,23)
InChIKeyWDYVVXXCGPOFEL-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.31
Rot. Bonds7

About 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316748) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316748
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H33N5O2S/c1-15(2)24-13-9-17(10-14-24)23-19(20-4)21-11-12-22-27(25,26)18-7-5-16(3)6-8-18/h5-8,15,17,22H,9-14H2,1-4H3,(H2,20,21,23)
InChIKeyWDYVVXXCGPOFEL-UHFFFAOYSA-N
XLogP1.31
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909281
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795722
2-methyl-1-(2-methylcyclopropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111961213
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318790
4-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 22772651
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416173
2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317760
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111317130
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318580
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370825

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316748) is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is WDYVVXXCGPOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-15(2)24-13-9-17(10-14-24)23-19(20-4)21-11-12-22-27(25,26)18-7-5-16(3)6-8-18/h5-8,15,17,22H,9-14H2,1-4H3,(H2,20,21,23).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 395.57 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).