4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C16H17ClN2O6S — CID 42664623

IUPAC4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)ccc1Cl
InChIInChI=1S/C16H17ClN2O6S/c17-15-6-5-14(9-16(15)19(20)21)26(22,23)18(10-12-3-1-7-24-12)11-13-4-2-8-25-13/h1,3,5-7,9,13H,2,4,8,10-11H2
InChIKeyCCSFUCKLKHQRKE-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.21
Rot. Bonds7

About 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 42664623) has the molecular formula C16H17ClN2O6S and a molecular weight of 400.84 g/mol. Its IUPAC name is 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID42664623
Molecular FormulaC16H17ClN2O6S
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Name4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)ccc1Cl
InChIInChI=1S/C16H17ClN2O6S/c17-15-6-5-14(9-16(15)19(20)21)26(22,23)18(10-12-3-1-7-24-12)11-13-4-2-8-25-13/h1,3,5-7,9,13H,2,4,8,10-11H2
InChIKeyCCSFUCKLKHQRKE-UHFFFAOYSA-N
XLogP3.21
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

4-tert-butyl-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 5224121
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3192388
1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 25410526
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 4689797
3-cyclopentylidene-N-(furan-2-ylmethyl)-1-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]indole-5-sulfonamide
CID 94069364
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4202373
3,4-dichloro-N-(furan-2-ylmethyl)-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 4792591
5-bromo-N-(furan-2-ylmethyl)-2-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 6618527
1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
CID 60577323
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 42664623) is 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is CCSFUCKLKHQRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S/c17-15-6-5-14(9-16(15)19(20)21)26(22,23)18(10-12-3-1-7-24-12)11-13-4-2-8-25-13/h1,3,5-7,9,13H,2,4,8,10-11H2.
What are the key properties of 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 400.84 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 42664623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).