N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine

C18H18N4O4S2 — CID 24606889

IUPACN-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)c1ccc(Nc2ccc3nc(N4CCCC4)sc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S2/c1-28(25,26)13-5-7-14(16(11-13)22(23)24)19-12-4-6-15-17(10-12)27-18(20-15)21-8-2-3-9-21/h4-7,10-11,19H,2-3,8-9H2,1H3
InChIKeyLAGQMPJJVLPXFZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.95
Rot. Bonds5

About N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine

N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine (PubChem CID 24606889) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
PubChem CID24606889
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)c1ccc(Nc2ccc3nc(N4CCCC4)sc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S2/c1-28(25,26)13-5-7-14(16(11-13)22(23)24)19-12-4-6-15-17(10-12)27-18(20-15)21-8-2-3-9-21/h4-7,10-11,19H,2-3,8-9H2,1H3
InChIKeyLAGQMPJJVLPXFZ-UHFFFAOYSA-N
XLogP3.95
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
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-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 39770439
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393
2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
CID 9339179
2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine
CID 133406692
N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine
CID 133324024
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
CID 25326340
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121081825
2-methyl-5-(methylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24613183
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
The IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine (CID 24606889) is N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine is CS(=O)(=O)c1ccc(Nc2ccc3nc(N4CCCC4)sc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
The InChIKey is LAGQMPJJVLPXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-28(25,26)13-5-7-14(16(11-13)22(23)24)19-12-4-6-15-17(10-12)27-18(20-15)21-8-2-3-9-21/h4-7,10-11,19H,2-3,8-9H2,1H3.
What are the key properties of N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine has a molecular weight of 418.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 24606889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).