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

C20H23N5O4S2 — CID 108775593

IUPAC4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCC1CCN(Cc2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])sc3c2)CC1
InChIInChI=1S/C20H23N5O4S2/c1-13-6-8-24(9-7-13)12-14-2-4-17-19(10-14)30-20(23-17)22-16-5-3-15(31(21,28)29)11-18(16)25(26)27/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23)(H2,21,28,29)
InChIKeyFXHIHTIDOTVQMJ-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.83
Rot. Bonds6

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

4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 108775593) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID108775593
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCC1CCN(Cc2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])sc3c2)CC1
InChIInChI=1S/C20H23N5O4S2/c1-13-6-8-24(9-7-13)12-14-2-4-17-19(10-14)30-20(23-17)22-16-5-3-15(31(21,28)29)11-18(16)25(26)27/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23)(H2,21,28,29)
InChIKeyFXHIHTIDOTVQMJ-UHFFFAOYSA-N
XLogP3.83
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.83
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

4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108782357
4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108777667
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
CID 108737916
3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
CID 108776114
N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775604
2-methoxy-4,5-dimethyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzenesulfonamide
CID 108782348
6-ethyl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 108771860
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775617
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide (CID 108775593) is 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide is CC1CCN(Cc2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])sc3c2)CC1.
What is the InChIKey of 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is FXHIHTIDOTVQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-13-6-8-24(9-7-13)12-14-2-4-17-19(10-14)30-20(23-17)22-16-5-3-15(31(21,28)29)11-18(16)25(26)27/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23)(H2,21,28,29).
What are the key properties of 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 461.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108775593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).