N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C21H22N4O5S2 — CID 16850684

IUPACN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1
InChIInChI=1S/C21H22N4O5S2/c1-14-5-3-4-12-24(14)32(29,30)17-9-6-15(7-10-17)20(26)22-21-23(2)18-13-16(25(27)28)8-11-19(18)31-21/h6-11,13-14H,3-5,12H2,1-2H3/b22-21-
InChIKeyBBEPNRZHUSLNAQ-DQRAZIAOSA-N
MW474.56 g/mol
LogP3.45
Rot. Bonds4

About N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 16850684) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID16850684
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1
InChIInChI=1S/C21H22N4O5S2/c1-14-5-3-4-12-24(14)32(29,30)17-9-6-15(7-10-17)20(26)22-21-23(2)18-13-16(25(27)28)8-11-19(18)31-21/h6-11,13-14H,3-5,12H2,1-2H3/b22-21-
InChIKeyBBEPNRZHUSLNAQ-DQRAZIAOSA-N
XLogP3.45
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013
N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4150142
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119246
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 16850685
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979731
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 16850684) is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1.
What is the InChIKey of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is BBEPNRZHUSLNAQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-14-5-3-4-12-24(14)32(29,30)17-9-6-15(7-10-17)20(26)22-21-23(2)18-13-16(25(27)28)8-11-19(18)31-21/h6-11,13-14H,3-5,12H2,1-2H3/b22-21-.
What are the key properties of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 474.56 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 16850684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).