benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate

C16H22N4O4S — CID 167555837

IUPACbenzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate
SMILESCn1cc(N(CCCCC(=O)OCc2ccccc2)S(N)(=O)=O)cn1
InChIInChI=1S/C16H22N4O4S/c1-19-12-15(11-18-19)20(25(17,22)23)10-6-5-9-16(21)24-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H2,17,22,23)
InChIKeyJVOQQHJDSUWWQB-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.34
Rot. Bonds9

About benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate

benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate (PubChem CID 167555837) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate
PubChem CID167555837
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Namebenzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate
SMILESCn1cc(N(CCCCC(=O)OCc2ccccc2)S(N)(=O)=O)cn1
InChIInChI=1S/C16H22N4O4S/c1-19-12-15(11-18-19)20(25(17,22)23)10-6-5-9-16(21)24-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H2,17,22,23)
InChIKeyJVOQQHJDSUWWQB-UHFFFAOYSA-N
XLogP1.34
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate
CID 155388566
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583
benzyl 12-oxotridecanoate
CID 21035822
benzyl heptadecanoate
CID 522569
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 6-[bis(2-phenylacetyl)amino]hexanoate
CID 21156409
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate?
The IUPAC name of benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate (CID 167555837) is benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate.
What is the SMILES notation for benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate?
The canonical SMILES for benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate is Cn1cc(N(CCCCC(=O)OCc2ccccc2)S(N)(=O)=O)cn1.
What is the InChIKey of benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate?
The InChIKey is JVOQQHJDSUWWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-19-12-15(11-18-19)20(25(17,22)23)10-6-5-9-16(21)24-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H2,17,22,23).
What are the key properties of benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate?
benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate has a molecular weight of 366.44 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(1-methylpyrazol-4-yl)-sulfamoylamino]pentanoate is sourced from PubChem (CID 167555837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).