[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid

C11H13N3O7S — CID 118024625

IUPAC[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C11H13N3O7S/c15-9-6-13(5-7(9)12-11(16)17)22(20,21)10-4-2-1-3-8(10)14(18)19/h1-4,7,9,12,15H,5-6H2,(H,16,17)
InChIKeyPDTXSJMOIXDOHK-UHFFFAOYSA-N
MW331.31 g/mol
LogP-0.40
Rot. Bonds4

About [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid

[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid (PubChem CID 118024625) has the molecular formula C11H13N3O7S and a molecular weight of 331.31 g/mol. Its IUPAC name is [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
PubChem CID118024625
Molecular FormulaC11H13N3O7S
Molecular Weight331.31 g/mol
Exact Mass331.05
IUPAC Name[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C11H13N3O7S/c15-9-6-13(5-7(9)12-11(16)17)22(20,21)10-4-2-1-3-8(10)14(18)19/h1-4,7,9,12,15H,5-6H2,(H,16,17)
InChIKeyPDTXSJMOIXDOHK-UHFFFAOYSA-N
XLogP-0.40
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 118026132
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid (CID 118024625) is [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid is O=C(O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1O.
What is the InChIKey of [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid?
The InChIKey is PDTXSJMOIXDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7S/c15-9-6-13(5-7(9)12-11(16)17)22(20,21)10-4-2-1-3-8(10)14(18)19/h1-4,7,9,12,15H,5-6H2,(H,16,17).
What are the key properties of [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid?
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid has a molecular weight of 331.31 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118024625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).