1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide

C21H27N7O4S — CID 135687846

IUPAC1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C21H27N7O4S/c1-13-4-6-17(7-5-13)33(31,32)27-21(30)26-20(25-19-23-14(2)12-15(3)24-19)28-10-8-16(9-11-28)18(22)29/h4-7,12,16H,8-11H2,1-3H3,(H2,22,29)(H2,23,24,25,26,27,30)
InChIKeyXOFMNTRPSLTHTK-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.27
Rot. Bonds4

About 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide

1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide (PubChem CID 135687846) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide
PubChem CID135687846
Molecular FormulaC21H27N7O4S
Molecular Weight473.56 g/mol
Exact Mass473.18
IUPAC Name1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C21H27N7O4S/c1-13-4-6-17(7-5-13)33(31,32)27-21(30)26-20(25-19-23-14(2)12-15(3)24-19)28-10-8-16(9-11-28)18(22)29/h4-7,12,16H,8-11H2,1-3H3,(H2,22,29)(H2,23,24,25,26,27,30)
InChIKeyXOFMNTRPSLTHTK-UHFFFAOYSA-N
XLogP1.27
TPSA159.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-morpholin-4-ylcarbonimidoyl]-3-(4-methylphenyl)urea
CID 135771520
1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610016
1-[2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 16827166
4-N-methyl-1-N-(4-methylphenyl)sulfonylpiperidine-1,4-dicarboxamide
CID 110350771
1-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 169372256
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771540
1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
4-benzoyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110394017
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
[1-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-4-yl]methyl carbamate
CID 175378510

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide (CID 135687846) is 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide?
The InChIKey is XOFMNTRPSLTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-13-4-6-17(7-5-13)33(31,32)27-21(30)26-20(25-19-23-14(2)12-15(3)24-19)28-10-8-16(9-11-28)18(22)29/h4-7,12,16H,8-11H2,1-3H3,(H2,22,29)(H2,23,24,25,26,27,30).
What are the key properties of 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide?
1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonylcarbamoyl]carbamimidoyl]piperidine-4-carboxamide is sourced from PubChem (CID 135687846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).