N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C20H22N4O5S2 — CID 16799965

IUPACN-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H22N4O5S2/c1-22(2)11-4-12-23(19(25)14-5-8-16(9-6-14)31(3,28)29)20-21-17-10-7-15(24(26)27)13-18(17)30-20/h5-10,13H,4,11-12H2,1-3H3
InChIKeyKTXMMXNDYUSCNC-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.21
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16799965) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16799965
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H22N4O5S2/c1-22(2)11-4-12-23(19(25)14-5-8-16(9-6-14)31(3,28)29)20-21-17-10-7-15(24(26)27)13-18(17)30-20/h5-10,13H,4,11-12H2,1-3H3
InChIKeyKTXMMXNDYUSCNC-UHFFFAOYSA-N
XLogP3.21
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045503
N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928104
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 18563986
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928122
N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18577251
4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18589749
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44931967
2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride
CID 44929629
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41347084
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947678

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 16799965) is N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is CN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is KTXMMXNDYUSCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-22(2)11-4-12-23(19(25)14-5-8-16(9-6-14)31(3,28)29)20-21-17-10-7-15(24(26)27)13-18(17)30-20/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16799965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).