4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

C16H17ClN2O5S2 — CID 9213087

IUPAC4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O5S2/c1-11(10-24-2)18-26(22,23)14-7-8-16(15(9-14)19(20)21)25-13-5-3-12(17)4-6-13/h3-9,11,18H,10H2,1-2H3/t11-/m1/s1
InChIKeyAJQGQHWLEVQVTC-LLVKDONJSA-N
MW416.91 g/mol
LogP3.71
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 9213087) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID9213087
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O5S2/c1-11(10-24-2)18-26(22,23)14-7-8-16(15(9-14)19(20)21)25-13-5-3-12(17)4-6-13/h3-9,11,18H,10H2,1-2H3/t11-/m1/s1
InChIKeyAJQGQHWLEVQVTC-LLVKDONJSA-N
XLogP3.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.71
H-Bond Donors ≤ 51
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-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 26451919
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 41100734
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
4-hydrazinyl-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64605293
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (CID 9213087) is 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is COC[C@@H](C)NS(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is AJQGQHWLEVQVTC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-11(10-24-2)18-26(22,23)14-7-8-16(15(9-14)19(20)21)25-13-5-3-12(17)4-6-13/h3-9,11,18H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 416.91 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9213087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).