2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine

C17H16ClN5O4S2 — CID 118025692

IUPAC2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine
SMILESNC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(c2nc3ccc(Cl)cc3s2)C1N
InChIInChI=1S/C17H16ClN5O4S2/c18-9-5-6-11-13(7-9)28-17(21-11)16-15(20)10(19)8-22(16)29(26,27)14-4-2-1-3-12(14)23(24)25/h1-7,10,15-16H,8,19-20H2
InChIKeyYNUBBHFYEAKXPP-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.26
Rot. Bonds4

About 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine

2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine (PubChem CID 118025692) has the molecular formula C17H16ClN5O4S2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine
PubChem CID118025692
Molecular FormulaC17H16ClN5O4S2
Molecular Weight453.93 g/mol
Exact Mass453.03
IUPAC Name2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine
SMILESNC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(c2nc3ccc(Cl)cc3s2)C1N
InChIInChI=1S/C17H16ClN5O4S2/c18-9-5-6-11-13(7-9)28-17(21-11)16-15(20)10(19)8-22(16)29(26,27)14-4-2-1-3-12(14)23(24)25/h1-7,10,15-16H,8,19-20H2
InChIKeyYNUBBHFYEAKXPP-UHFFFAOYSA-N
XLogP2.26
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide
CID 122438760
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
N-(2-methyl-1,3-benzothiazol-6-yl)-2-nitrobenzenesulfonamide
CID 8603504
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
(3R,6S)-6-(iodomethyl)-3-methyl-4-(2-nitrophenyl)sulfonylmorpholin-2-one
CID 101456016
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
(5-chloro-1-benzofuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 29363797
N-(3,4-dichlorophenyl)-1-(2-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 60539560
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134032437
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine?
The IUPAC name of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine (CID 118025692) is 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine.
What is the SMILES notation for 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine?
The canonical SMILES for 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine is NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(c2nc3ccc(Cl)cc3s2)C1N.
What is the InChIKey of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine?
The InChIKey is YNUBBHFYEAKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4S2/c18-9-5-6-11-13(7-9)28-17(21-11)16-15(20)10(19)8-22(16)29(26,27)14-4-2-1-3-12(14)23(24)25/h1-7,10,15-16H,8,19-20H2.
What are the key properties of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine?
2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine has a molecular weight of 453.93 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine is sourced from PubChem (CID 118025692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).