2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

C12H16ClN3O4S — CID 63624350

IUPAC2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCC2CCNC2)c1
InChIInChI=1S/C12H16ClN3O4S/c13-11-2-1-10(16(17)18)7-12(11)21(19,20)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyIVMWOUXKVYTMKJ-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.53
Rot. Bonds6

About 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (PubChem CID 63624350) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
PubChem CID63624350
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCC2CCNC2)c1
InChIInChI=1S/C12H16ClN3O4S/c13-11-2-1-10(16(17)18)7-12(11)21(19,20)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyIVMWOUXKVYTMKJ-UHFFFAOYSA-N
XLogP1.53
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.53
H-Bond Donors ≤ 52
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-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
2-chloro-5-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide
CID 124690405
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 66095966
2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535731
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (CID 63624350) is 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCC2CCNC2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The InChIKey is IVMWOUXKVYTMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c13-11-2-1-10(16(17)18)7-12(11)21(19,20)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2.
What are the key properties of 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide has a molecular weight of 333.80 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 63624350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).