4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide

C19H20N6O5S2 — CID 108777667

IUPAC4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])sc3c2)CC1
InChIInChI=1S/C19H20N6O5S2/c1-23-6-8-24(9-7-23)18(26)12-2-4-15-17(10-12)31-19(22-15)21-14-5-3-13(32(20,29)30)11-16(14)25(27)28/h2-5,10-11H,6-9H2,1H3,(H,21,22)(H2,20,29,30)
InChIKeyCNBVGDSKDGWYFE-UHFFFAOYSA-N
MW476.54 g/mol
LogP1.98
Rot. Bonds5

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

4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 108777667) has the molecular formula C19H20N6O5S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID108777667
Molecular FormulaC19H20N6O5S2
Molecular Weight476.54 g/mol
Exact Mass476.09
IUPAC Name4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])sc3c2)CC1
InChIInChI=1S/C19H20N6O5S2/c1-23-6-8-24(9-7-23)18(26)12-2-4-15-17(10-12)31-19(22-15)21-14-5-3-13(32(20,29)30)11-16(14)25(27)28/h2-5,10-11H,6-9H2,1H3,(H,21,22)(H2,20,29,30)
InChIKeyCNBVGDSKDGWYFE-UHFFFAOYSA-N
XLogP1.98
TPSA151.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide (CID 108777667) is 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide is CN1CCN(C(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])sc3c2)CC1.
What is the InChIKey of 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is CNBVGDSKDGWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S2/c1-23-6-8-24(9-7-23)18(26)12-2-4-15-17(10-12)31-19(22-15)21-14-5-3-13(32(20,29)30)11-16(14)25(27)28/h2-5,10-11H,6-9H2,1H3,(H,21,22)(H2,20,29,30).
What are the key properties of 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide?
4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 476.54 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108777667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).