2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide

C11H14ClN4O2PS — CID 143880251

IUPAC2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2cc(NP)ccc2Cl)C1
InChIInChI=1S/C11H14ClN4O2PS/c12-10-2-1-8(14-19)5-11(10)20(17,18)15-9-3-4-16(6-9)7-13/h1-2,5,9,14-15H,3-4,6,19H2
InChIKeyCNMKNXRIJJTZIG-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.38
Rot. Bonds4

About 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide

2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide (PubChem CID 143880251) has the molecular formula C11H14ClN4O2PS and a molecular weight of 332.75 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide
PubChem CID143880251
Molecular FormulaC11H14ClN4O2PS
Molecular Weight332.75 g/mol
Exact Mass332.03
IUPAC Name2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2cc(NP)ccc2Cl)C1
InChIInChI=1S/C11H14ClN4O2PS/c12-10-2-1-8(14-19)5-11(10)20(17,18)15-9-3-4-16(6-9)7-13/h1-2,5,9,14-15H,3-4,6,19H2
InChIKeyCNMKNXRIJJTZIG-UHFFFAOYSA-N
XLogP1.38
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid
CID 87579481
N-(1-cyanopyrrolidin-3-yl)quinoline-8-sulfonamide
CID 91421233
2-chloro-5-cyano-N-(1-ethylpiperidin-3-yl)benzenesulfonamide
CID 80697990
1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide
CID 176973902
2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 80703952
5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide
CID 91307208
2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 25196460
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide
CID 43102600
5-(aminomethyl)-2-chloro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025172
[(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium
CID 162077968
2,5-dichloro-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79111068
4-amino-2-chloro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43373446

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide (CID 143880251) is 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide is N#CN1CCC(NS(=O)(=O)c2cc(NP)ccc2Cl)C1.
What is the InChIKey of 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide?
The InChIKey is CNMKNXRIJJTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN4O2PS/c12-10-2-1-8(14-19)5-11(10)20(17,18)15-9-3-4-16(6-9)7-13/h1-2,5,9,14-15H,3-4,6,19H2.
What are the key properties of 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide?
2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide has a molecular weight of 332.75 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide is sourced from PubChem (CID 143880251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).