2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide

C16H16ClN3O7S2 — CID 4211620

IUPAC2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C16H16ClN3O7S2/c17-15-6-3-13(20(21)22)11-16(15)28(23,24)18-12-1-4-14(5-2-12)29(25,26)19-7-9-27-10-8-19/h1-6,11,18H,7-10H2
InChIKeyJWXOBDFXTSOVES-UHFFFAOYSA-N
MW461.91 g/mol
LogP2.07
Rot. Bonds6

About 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide

2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide (PubChem CID 4211620) has the molecular formula C16H16ClN3O7S2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide
PubChem CID4211620
Molecular FormulaC16H16ClN3O7S2
Molecular Weight461.91 g/mol
Exact Mass461.01
IUPAC Name2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C16H16ClN3O7S2/c17-15-6-3-13(20(21)22)11-16(15)28(23,24)18-12-1-4-14(5-2-12)29(25,26)19-7-9-27-10-8-19/h1-6,11,18H,7-10H2
InChIKeyJWXOBDFXTSOVES-UHFFFAOYSA-N
XLogP2.07
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 3689032
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 4851806
4-((2-Chloro-5-nitrophenyl)sulfonyl)morpholine
CID 3688337
4-chloro-N-[3-(morpholin-4-yl)propyl]-3-nitrobenzene-1-sulfonamide hydrochloride
CID 15945419
N-(2,4-dichloro-5-morpholin-4-ylsulfonylphenyl)-3-fluorobenzenesulfonamide
CID 132204178
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
4-Chloro-3-(morpholine-4-sulfonyl)-phenylamine
CID 3158001
N-[4-(4-morpholinylsulfonyl)phenyl]-2-nitrobenzenesulfonamide
CID 1724894
4-(4-Chloro-3-nitro-benzenesulfonyl)-morpholine
CID 2777378
2,5-dichloro-N-[4-(morpholin-4-ylsulfonyl)phenyl]benzenesulfonamide
CID 1186259
N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
CID 2289817
2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
CID 8721919

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide (CID 4211620) is 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is JWXOBDFXTSOVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O7S2/c17-15-6-3-13(20(21)22)11-16(15)28(23,24)18-12-1-4-14(5-2-12)29(25,26)19-7-9-27-10-8-19/h1-6,11,18H,7-10H2.
What are the key properties of 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 461.91 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 4211620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).