2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide

C18H17ClN4O4S2 — CID 134032437

IUPAC2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C18H17ClN4O4S2/c19-12-1-4-16-14(9-12)21-18(28-16)11-5-7-22(8-6-11)15-3-2-13(23(24)25)10-17(15)29(20,26)27/h1-4,9-11H,5-8H2,(H2,20,26,27)
InChIKeyMQXHVLKBFHTMRW-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.89
Rot. Bonds4

About 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide

2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide (PubChem CID 134032437) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
PubChem CID134032437
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C18H17ClN4O4S2/c19-12-1-4-16-14(9-12)21-18(28-16)11-5-7-22(8-6-11)15-3-2-13(23(24)25)10-17(15)29(20,26)27/h1-4,9-11H,5-8H2,(H2,20,26,27)
InChIKeyMQXHVLKBFHTMRW-UHFFFAOYSA-N
XLogP3.89
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-piperidin-4-yl-1,3-benzothiazole
CID 142902771
2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134045208
5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide
CID 133387907
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 26071920
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 46564193
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
CID 51111339

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide (CID 134032437) is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The InChIKey is MQXHVLKBFHTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c19-12-1-4-16-14(9-12)21-18(28-16)11-5-7-22(8-6-11)15-3-2-13(23(24)25)10-17(15)29(20,26)27/h1-4,9-11H,5-8H2,(H2,20,26,27).
What are the key properties of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide has a molecular weight of 452.95 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 134032437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).