(NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide

C16H17BrClNO3S2 — CID 6022425

IUPAC(NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide
SMILESCCOC(CCl)/S(=N\S(=O)(=O)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H17BrClNO3S2/c1-2-22-16(12-18)23(15-11-7-6-10-14(15)17)19-24(20,21)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChIKeyGZLMKSUBVPSCTB-UHFFFAOYSA-N
MW450.81 g/mol
LogP4.60
Rot. Bonds7

About (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide

(NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide (PubChem CID 6022425) has the molecular formula C16H17BrClNO3S2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide
PubChem CID6022425
Molecular FormulaC16H17BrClNO3S2
Molecular Weight450.81 g/mol
Exact Mass448.95
IUPAC Name(NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide
SMILESCCOC(CCl)/S(=N\S(=O)(=O)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H17BrClNO3S2/c1-2-22-16(12-18)23(15-11-7-6-10-14(15)17)19-24(20,21)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChIKeyGZLMKSUBVPSCTB-UHFFFAOYSA-N
XLogP4.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.81
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 2368695
(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 6162296
N-[(2-bromophenyl)-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 85398945
N-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]benzenesulfonamide
CID 6284996
2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide
CID 20835496
2,2-diethoxyethylsulfonylbenzene
CID 11436831
(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide
CID 6036107
1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
CID 79454715
1-(1-ethoxyethoxy)ethylsulfonylbenzene
CID 12656509
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
benzenesulfonylimino(diethyl)phosphanium
CID 118474033
N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide
CID 102197667

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide?
The IUPAC name of (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide (CID 6022425) is (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide is CCOC(CCl)/S(=N\S(=O)(=O)c1ccccc1)c1ccccc1Br.
What is the InChIKey of (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide?
The InChIKey is GZLMKSUBVPSCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO3S2/c1-2-22-16(12-18)23(15-11-7-6-10-14(15)17)19-24(20,21)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3.
What are the key properties of (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide?
(NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide has a molecular weight of 450.81 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 6022425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).