N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide

C16H18N2O6S — CID 121085546

IUPACN-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)(c1ccco1)C1CC1
InChIInChI=1S/C16H18N2O6S/c1-11-4-7-13(18(20)21)9-14(11)25(22,23)17-10-16(19,12-5-6-12)15-3-2-8-24-15/h2-4,7-9,12,17,19H,5-6,10H2,1H3
InChIKeyBVIQPLVUVOJGOV-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.07
Rot. Bonds7

About N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 121085546) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID121085546
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)(c1ccco1)C1CC1
InChIInChI=1S/C16H18N2O6S/c1-11-4-7-13(18(20)21)9-14(11)25(22,23)17-10-16(19,12-5-6-12)15-3-2-8-24-15/h2-4,7-9,12,17,19H,5-6,10H2,1H3
InChIKeyBVIQPLVUVOJGOV-UHFFFAOYSA-N
XLogP2.07
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

N-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085993
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[(2R)-2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2,5-difluorobenzenesulfonamide
CID 95982384
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-5-ethyl-2-methoxybenzenesulfonamide
CID 121085545
3-chloro-N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]benzenesulfonamide
CID 121085513
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367232
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 31811302
N-cyclopentyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 83228763
1-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-3-(3,4-dimethylphenyl)urea
CID 121085634

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 121085546) is N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)(c1ccco1)C1CC1.
What is the InChIKey of N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is BVIQPLVUVOJGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-11-4-7-13(18(20)21)9-14(11)25(22,23)17-10-16(19,12-5-6-12)15-3-2-8-24-15/h2-4,7-9,12,17,19H,5-6,10H2,1H3.
What are the key properties of N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 121085546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).