4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C12H14ClN3O4S — CID 3898979

IUPAC4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1Cl
InChIInChI=1S/C12H14ClN3O4S/c13-10-6-5-9(8-11(10)16(17)18)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15)
InChIKeyQFQYKSPPXHGFMQ-UHFFFAOYSA-N
MW331.78 g/mol
LogP2.50
Rot. Bonds3

About 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 3898979) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID3898979
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1Cl
InChIInChI=1S/C12H14ClN3O4S/c13-10-6-5-9(8-11(10)16(17)18)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15)
InChIKeyQFQYKSPPXHGFMQ-UHFFFAOYSA-N
XLogP2.50
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.50
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

4-Chloro-3-nitrobenzenesulfonamide
CID 7324
Benzenesulfonamide, 4-chloro-N-methyl-3-nitro-
CID 67301
Benzenesulfonamide, 4-chloro-3-nitro-N-phenyl-
CID 67302
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
CID 2833646
2'-Chloro-3-nitrobenzenesulfonanilide
CID 232034
4-Chloro-N-isopropyl-3-nitrobenzenesulfonamide
CID 66780
2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide
CID 4518078
4-chloro-N-(2-(dimethylamino)ethyl)-3-nitrobenzene-1-sulfonamide
CID 3703122
1-(4-Chloro-3-nitrobenzenesulfonyl)azepane
CID 3114950
4-chloro-3-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 44297089
1-(4-Chloro-3-nitrobenzenesulfonyl)pyrrolidine
CID 2768393

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 3898979) is 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is QFQYKSPPXHGFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c13-10-6-5-9(8-11(10)16(17)18)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15).
What are the key properties of 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 331.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 3898979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).