N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide

C16H17ClN2O5S2 — CID 2368695

IUPACN-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
SMILESCCO[C@H](CCl)S(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O5S2/c1-2-24-16(12-17)25(15-11-7-6-10-14(15)19(20)21)18-26(22,23)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3/t16-,25?/m0/s1
InChIKeyVZNPANMIWISKSX-YPHZTSLFSA-N
MW416.91 g/mol
LogP3.75
Rot. Bonds8

About N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide

N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide (PubChem CID 2368695) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
PubChem CID2368695
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC NameN-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
SMILESCCO[C@H](CCl)S(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O5S2/c1-2-24-16(12-17)25(15-11-7-6-10-14(15)19(20)21)18-26(22,23)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3/t16-,25?/m0/s1
InChIKeyVZNPANMIWISKSX-YPHZTSLFSA-N
XLogP3.75
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 6162296
(NZ)-N-[(2-bromophenyl)-(2-chloro-1-ethoxyethyl)-λ4-sulfanylidene]benzenesulfonamide
CID 6022425
(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide
CID 6036107
(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
CID 10048108
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
N-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]benzenesulfonamide
CID 6284996
(NZ)-N-[(2,4-diethoxy-5-nitrophenyl)methylidene]benzenesulfonamide
CID 110518805
2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide
CID 20835496
N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970
N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 5162998
2-ethoxy-4-(2-nitrophenoxy)butanoic acid
CID 63073978
4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
CID 66215222

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
The IUPAC name of N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide (CID 2368695) is N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide is CCO[C@H](CCl)S(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
The InChIKey is VZNPANMIWISKSX-YPHZTSLFSA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-2-24-16(12-17)25(15-11-7-6-10-14(15)19(20)21)18-26(22,23)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3/t16-,25?/m0/s1.
What are the key properties of N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide?
N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide has a molecular weight of 416.91 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 2368695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).