4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide

C20H21ClN4O4S2 — CID 108782357

IUPAC4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCC1CCN(Cc2ccc3nc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)sc3c2)CC1
InChIInChI=1S/C20H21ClN4O4S2/c1-13-6-8-24(9-7-13)12-14-2-5-17-19(10-14)30-20(22-17)23-31(28,29)15-3-4-16(21)18(11-15)25(26)27/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23)
InChIKeyFSWISRJPEQEXDS-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.89
Rot. Bonds6

About 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide

4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 108782357) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide
PubChem CID108782357
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCC1CCN(Cc2ccc3nc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)sc3c2)CC1
InChIInChI=1S/C20H21ClN4O4S2/c1-13-6-8-24(9-7-13)12-14-2-5-17-19(10-14)30-20(22-17)23-31(28,29)15-3-4-16(21)18(11-15)25(26)27/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23)
InChIKeyFSWISRJPEQEXDS-UHFFFAOYSA-N
XLogP4.89
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.89
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-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108775593
2-methoxy-4,5-dimethyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzenesulfonamide
CID 108782348
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
CID 108737916
N-[4-[[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 108782871
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 39855236
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775625
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide (CID 108782357) is 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide is CC1CCN(Cc2ccc3nc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)sc3c2)CC1.
What is the InChIKey of 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is FSWISRJPEQEXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-13-6-8-24(9-7-13)12-14-2-5-17-19(10-14)30-20(22-17)23-31(28,29)15-3-4-16(21)18(11-15)25(26)27/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23).
What are the key properties of 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 481.00 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108782357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).