[4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid

C17H23N3O6S — CID 174372420

IUPAC[4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid
SMILESCNC(=O)NC(=O)C(CC1CCCC1)c1ccc(CS(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O6S/c1-18-17(22)19-16(21)14(8-11-4-2-3-5-11)12-6-7-13(10-27(25)26)15(9-12)20(23)24/h6-7,9,11,14H,2-5,8,10H2,1H3,(H,25,26)(H2,18,19,21,22)
InChIKeyVQMDKQKFYHPBLR-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.44
Rot. Bonds7

About [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid

[4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid (PubChem CID 174372420) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid
PubChem CID174372420
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid
SMILESCNC(=O)NC(=O)C(CC1CCCC1)c1ccc(CS(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O6S/c1-18-17(22)19-16(21)14(8-11-4-2-3-5-11)12-6-7-13(10-27(25)26)15(9-12)20(23)24/h6-7,9,11,14H,2-5,8,10H2,1H3,(H,25,26)(H2,18,19,21,22)
InChIKeyVQMDKQKFYHPBLR-UHFFFAOYSA-N
XLogP2.44
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]carbamoylamino]propanoate
CID 151469580
3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 151361842
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
N-carbamoyl-3-cyclopropyl-2-(3,4-dichlorophenyl)propanamide
CID 18626628
3-cyclopentyl-2-(4-nitrophenyl)-N-pyrimidin-4-ylpropanamide
CID 22315324
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
(1R)-1-(4-chloro-3-nitrophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171206339
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
CID 114458957
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 42957856

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid?
The IUPAC name of [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid (CID 174372420) is [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid is CNC(=O)NC(=O)C(CC1CCCC1)c1ccc(CS(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid?
The InChIKey is VQMDKQKFYHPBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-18-17(22)19-16(21)14(8-11-4-2-3-5-11)12-6-7-13(10-27(25)26)15(9-12)20(23)24/h6-7,9,11,14H,2-5,8,10H2,1H3,(H,25,26)(H2,18,19,21,22).
What are the key properties of [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid?
[4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid has a molecular weight of 397.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclopentyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-2-nitrophenyl]methanesulfinic acid is sourced from PubChem (CID 174372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).