2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide

C10H10ClN3O4S — CID 3565057

IUPAC2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C10H10ClN3O4S/c11-8-4-3-7(14(15)16)6-9(8)19(17,18)13-10-2-1-5-12-10/h3-4,6H,1-2,5H2,(H,12,13)
InChIKeyPFTRWHWECUBZGP-UHFFFAOYSA-N
MW303.73 g/mol
LogP1.72
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide

2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide (PubChem CID 3565057) has the molecular formula C10H10ClN3O4S and a molecular weight of 303.73 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide
PubChem CID3565057
Molecular FormulaC10H10ClN3O4S
Molecular Weight303.73 g/mol
Exact Mass303.01
IUPAC Name2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C10H10ClN3O4S/c11-8-4-3-7(14(15)16)6-9(8)19(17,18)13-10-2-1-5-12-10/h3-4,6H,1-2,5H2,(H,12,13)
InChIKeyPFTRWHWECUBZGP-UHFFFAOYSA-N
XLogP1.72
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 51.72
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-Chloro-5-nitrobenzenesulfonamide
CID 66784
4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3898979
2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide
CID 4518078
1-({2-Chloro-5-nitrophenyl}sulfonyl)azepane
CID 7738112
N-(4-Chlorophenyl)-3-nitrobenzenesulfonamide
CID 232035
1-((2-chloro-5-nitrophenyl)sulfonyl)-2-methyl-4,5-dihydro-1H-imidazole
CID 2921708
2-Chloro-N,N-dimethyl-5-nitrobenzene-1-sulfonamide
CID 20105580
2-chloro-N-(4-chlorophenyl)-5-nitrobenzene-1-sulfonamide
CID 3688341
1-(2-Chloro-5-nitrophenyl)sulfonylpiperidine
CID 3102694
2-chloro-N,N-diethyl-5-nitrobenzene-1-sulfonamide
CID 5019416
2-chloro-N-(2-fluorophenyl)-5-nitrobenzene-1-sulfonamide
CID 4655307
2-chloro-N-(4-fluorophenyl)-5-nitrobenzenesulfonamide
CID 43389506

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide (CID 3565057) is 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide?
The InChIKey is PFTRWHWECUBZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O4S/c11-8-4-3-7(14(15)16)6-9(8)19(17,18)13-10-2-1-5-12-10/h3-4,6H,1-2,5H2,(H,12,13).
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide?
2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide has a molecular weight of 303.73 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-pyrrol-5-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3565057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).