4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid

C18H27N3O5S — CID 122084694

IUPAC4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C18H27N3O5S/c1-21(14-8-3-2-4-9-14)27(25,26)16-11-6-5-10-15(16)20-18(24)19-13-7-12-17(22)23/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyDHNRAOMDJOHINZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.63
Rot. Bonds8

About 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid

4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid (PubChem CID 122084694) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid
PubChem CID122084694
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C18H27N3O5S/c1-21(14-8-3-2-4-9-14)27(25,26)16-11-6-5-10-15(16)20-18(24)19-13-7-12-17(22)23/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyDHNRAOMDJOHINZ-UHFFFAOYSA-N
XLogP2.63
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoylamino]butanoic acid
CID 122086913
N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[cyclopentyl(ethyl)amino]acetamide
CID 112829072
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405367
N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-(2-phenylphenoxy)acetamide
CID 4838958
2-[cycloheptyl(methyl)sulfamoyl]benzoic acid
CID 43613846
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 30108251
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425533
4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid
CID 122005059
1-benzyl-3-[3-[cyclohexyl(methyl)amino]propyl]urea
CID 86924684
N-[3-[4-[cyclohexyl(methyl)sulfamoyl]anilino]-3-oxopropyl]benzamide
CID 26906866
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]acetamide
CID 16539548

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid (CID 122084694) is 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid is CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid?
The InChIKey is DHNRAOMDJOHINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-21(14-8-3-2-4-9-14)27(25,26)16-11-6-5-10-15(16)20-18(24)19-13-7-12-17(22)23/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid?
4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid has a molecular weight of 397.50 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122084694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).