4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide

C17H26N4O2S — CID 131890337

IUPAC4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(C)Cn2ccnc2C)cc1
InChIInChI=1S/C17H26N4O2S/c1-14-5-7-17(8-6-14)24(22,23)20-10-4-9-18-15(2)13-21-12-11-19-16(21)3/h5-8,11-12,15,18,20H,4,9-10,13H2,1-3H3
InChIKeyLKELRXPCKLKWSF-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.85
Rot. Bonds9

About 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide

4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide (PubChem CID 131890337) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide
PubChem CID131890337
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(C)Cn2ccnc2C)cc1
InChIInChI=1S/C17H26N4O2S/c1-14-5-7-17(8-6-14)24(22,23)20-10-4-9-18-15(2)13-21-12-11-19-16(21)3/h5-8,11-12,15,18,20H,4,9-10,13H2,1-3H3
InChIKeyLKELRXPCKLKWSF-UHFFFAOYSA-N
XLogP1.85
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate
CID 126840612
3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
CID 71997436
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
4-methyl-N-[3-(3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207260
4-methyl-N-[3-(6-oxopyridazin-1-yl)propyl]benzenesulfonamide
CID 30948657
5-chloro-N-[3-(2-methylimidazol-1-yl)propyl]thiophene-2-sulfonamide
CID 56684506
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606848
4-methyl-N-[3-(2-oxo-1-pyridinyl)propyl]benzenesulfonamide
CID 60530993
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide (CID 131890337) is 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNC(C)Cn2ccnc2C)cc1.
What is the InChIKey of 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide?
The InChIKey is LKELRXPCKLKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-14-5-7-17(8-6-14)24(22,23)20-10-4-9-18-15(2)13-21-12-11-19-16(21)3/h5-8,11-12,15,18,20H,4,9-10,13H2,1-3H3.
What are the key properties of 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide?
4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide has a molecular weight of 350.49 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[1-(2-methylimidazol-1-yl)propan-2-ylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 131890337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).