4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide

C17H18N4O4S2 — CID 112840855

IUPAC4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ccc3ncsc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4S2/c1-3-20(4-2)27(24,25)13-6-8-14(16(10-13)21(22)23)19-12-5-7-15-17(9-12)26-11-18-15/h5-11,19H,3-4H2,1-2H3
InChIKeyQQYMLLNKQVTYOG-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.98
Rot. Bonds7

About 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide

4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 112840855) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID112840855
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ccc3ncsc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4S2/c1-3-20(4-2)27(24,25)13-6-8-14(16(10-13)21(22)23)19-12-5-7-15-17(9-12)26-11-18-15/h5-11,19H,3-4H2,1-2H3
InChIKeyQQYMLLNKQVTYOG-UHFFFAOYSA-N
XLogP3.98
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4059876
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283
N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5200673
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4159654
N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
CID 24606889
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide (CID 112840855) is 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ccc3ncsc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is QQYMLLNKQVTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-3-20(4-2)27(24,25)13-6-8-14(16(10-13)21(22)23)19-12-5-7-15-17(9-12)26-11-18-15/h5-11,19H,3-4H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 406.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 112840855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).