1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea

C17H22N4O3S — CID 23276643

IUPAC1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1
InChIInChI=1S/C17H22N4O3S/c1-3-4-9-19-17(22)21-25(23,24)16-12-18-10-8-15(16)20-14-7-5-6-13(2)11-14/h5-8,10-12H,3-4,9H2,1-2H3,(H,18,20)(H2,19,21,22)
InChIKeyYITRQCQYMPXGMU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.92
Rot. Bonds7

About 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea

1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea (PubChem CID 23276643) has the molecular formula C17H22N4O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
PubChem CID23276643
Molecular FormulaC17H22N4O3S
Molecular Weight362.45 g/mol
Exact Mass362.14
IUPAC Name1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1
InChIInChI=1S/C17H22N4O3S/c1-3-4-9-19-17(22)21-25(23,24)16-12-18-10-8-15(16)20-14-7-5-6-13(2)11-14/h5-8,10-12H,3-4,9H2,1-2H3,(H,18,20)(H2,19,21,22)
InChIKeyYITRQCQYMPXGMU-UHFFFAOYSA-N
XLogP2.92
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Torasemide
CID 41781
3-(((4-Methylphenyl)sulfonyl)amino)propyl pyridin-4-ylcarbamate
CID 3236724
BM-960102
CID 819349
N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate
CID 51371498
N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
N-(3-methylphenyl)-N'-4-pyridinylurea
CID 6469540
N-(4-{[(pyridin-4-yl)methyl]sulfamoyl}phenyl)acetamide
CID 720106
Hydroxy Torsemide
CID 14475217
5-({[(4-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
CID 73054728
5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
CID 74766011
N-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1088545
N-isopropyl-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinecarboxamide
CID 1214480

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea (CID 23276643) is 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea is CCCCNC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1.
What is the InChIKey of 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea?
The InChIKey is YITRQCQYMPXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-4-9-19-17(22)21-25(23,24)16-12-18-10-8-15(16)20-14-7-5-6-13(2)11-14/h5-8,10-12H,3-4,9H2,1-2H3,(H,18,20)(H2,19,21,22).
What are the key properties of 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea?
1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea has a molecular weight of 362.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 23276643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).