N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine

C22H21N2O6S2- — CID 173240804

IUPACN-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3([O-])O)cc1
InChIInChI=1S/C22H22N2O6S2/c25-24(26)18-11-9-16(10-12-18)13-23-14-17-5-4-8-20-22(17)21(15-31(20,27)28)32(29,30)19-6-2-1-3-7-19/h1-12,21,23,27-28H,13-15H2/p-1
InChIKeyWETLEAOQDSZCTB-UHFFFAOYSA-M
MW473.55 g/mol
LogP4.18
Rot. Bonds7

About N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine

N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 173240804) has the molecular formula C22H21N2O6S2- and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine
PubChem CID173240804
Molecular FormulaC22H21N2O6S2-
Molecular Weight473.55 g/mol
Exact Mass473.08
IUPAC NameN-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3([O-])O)cc1
InChIInChI=1S/C22H22N2O6S2/c25-24(26)18-11-9-16(10-12-18)13-23-14-17-5-4-8-20-22(17)21(15-31(20,27)28)32(29,30)19-6-2-1-3-7-19/h1-12,21,23,27-28H,13-15H2/p-1
InChIKeyWETLEAOQDSZCTB-UHFFFAOYSA-M
XLogP4.18
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 173240422
1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene
CID 173240498
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874828
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine (CID 173240804) is N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3([O-])O)cc1.
What is the InChIKey of N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is WETLEAOQDSZCTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N2O6S2/c25-24(26)18-11-9-16(10-12-18)13-23-14-17-5-4-8-20-22(17)21(15-31(20,27)28)32(29,30)19-6-2-1-3-7-19/h1-12,21,23,27-28H,13-15H2/p-1.
What are the key properties of N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine?
N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 473.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzenesulfonyl)-1-hydroxy-1-oxido-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 173240804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).