N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide

C18H27N3O4S — CID 166210889

IUPACN-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)NCc2ccccc2CS(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O4S/c1-19-17(22)13-7-9-16(10-8-13)21-18(23)20-11-14-5-3-4-6-15(14)12-26(2,24)25/h3-6,13,16H,7-12H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyPTSFZLXTTHUOGE-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.34
Rot. Bonds6

About N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide

N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide (PubChem CID 166210889) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide
PubChem CID166210889
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)NCc2ccccc2CS(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O4S/c1-19-17(22)13-7-9-16(10-8-13)21-18(23)20-11-14-5-3-4-6-15(14)12-26(2,24)25/h3-6,13,16H,7-12H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyPTSFZLXTTHUOGE-UHFFFAOYSA-N
XLogP1.34
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethoxyphenyl)methylcarbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 167769772
4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 167837881
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
3-amino-N-[[2-(methylsulfonylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119808554
4-N-cyclopropyl-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144675
1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018
1-cyclopropyl-3-[(3-ethyl-2-pyridinyl)methyl]urea
CID 116657152
N-[[2-(hydroxymethyl)phenyl]methyl]cyclopropanecarboxamide
CID 110902492
N-methyl-4-[[(1S)-2-methyl-1-phenylpropyl]carbamoylamino]cyclohexane-1-carboxamide
CID 95041316
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 119146547
ethane;1-[(2-ethylphenyl)methyl]-3-methylurea
CID 142017164
N-cyclooctyl-2-[2-(methylsulfonylmethyl)anilino]acetamide
CID 71882424

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide (CID 166210889) is N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide is CNC(=O)C1CCC(NC(=O)NCc2ccccc2CS(C)(=O)=O)CC1.
What is the InChIKey of N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is PTSFZLXTTHUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-19-17(22)13-7-9-16(10-8-13)21-18(23)20-11-14-5-3-4-6-15(14)12-26(2,24)25/h3-6,13,16H,7-12H2,1-2H3,(H,19,22)(H2,20,21,23).
What are the key properties of N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide?
N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-(methylsulfonylmethyl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 166210889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).