N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide

C16H18N2O5S2 — CID 9279167

IUPACN-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
SMILESCOC[C@H](C)NS(=O)(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S2/c1-12(11-23-2)17-25(21,22)14-8-9-16(15(10-14)18(19)20)24-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3/t12-/m0/s1
InChIKeySSYINHUHGAEOQL-LBPRGKRZSA-N
MW382.46 g/mol
LogP3.06
Rot. Bonds8

About N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide

N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide (PubChem CID 9279167) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
PubChem CID9279167
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
SMILESCOC[C@H](C)NS(=O)(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S2/c1-12(11-23-2)17-25(21,22)14-8-9-16(15(10-14)18(19)20)24-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3/t12-/m0/s1
InChIKeySSYINHUHGAEOQL-LBPRGKRZSA-N
XLogP3.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.06
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

4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9213087
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
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
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64604894
4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 41100734
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
CID 26452884
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 26451919
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide (CID 9279167) is N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide is COC[C@H](C)NS(=O)(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide?
The InChIKey is SSYINHUHGAEOQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-12(11-23-2)17-25(21,22)14-8-9-16(15(10-14)18(19)20)24-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide?
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide has a molecular weight of 382.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide is sourced from PubChem (CID 9279167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).