N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide

C17H17N3O4S2 — CID 8802221

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S2/c1-11-8-9-13(10-15(11)20(21)22)26(23,24)19(3)12(2)17-18-14-6-4-5-7-16(14)25-17/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyFHOZMDUXZKIGLM-LBPRGKRZSA-N
MW391.47 g/mol
LogP3.89
Rot. Bonds5

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 8802221) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
PubChem CID8802221
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S2/c1-11-8-9-13(10-15(11)20(21)22)26(23,24)19(3)12(2)17-18-14-6-4-5-7-16(14)25-17/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyFHOZMDUXZKIGLM-LBPRGKRZSA-N
XLogP3.89
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
CID 9025721
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
CID 46452847
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
CID 9025714
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8802288
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
CID 8802123
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9047943
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 9189911
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide (CID 8802221) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is FHOZMDUXZKIGLM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-8-9-13(10-15(11)20(21)22)26(23,24)19(3)12(2)17-18-14-6-4-5-7-16(14)25-17/h4-10,12H,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8802221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).