N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

C20H25N3O5S2 — CID 55389585

IUPACN-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCON(C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC(C)C)cc1
InChIInChI=1S/C20H25N3O5S2/c1-14(2)21-19(24)13-29-18-8-6-5-7-17(18)20(25)22-15-9-11-16(12-10-15)30(26,27)23(3)28-4/h5-12,14H,13H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyAWAICBWVLVOTEZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.74
Rot. Bonds9

About N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (PubChem CID 55389585) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
PubChem CID55389585
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCON(C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC(C)C)cc1
InChIInChI=1S/C20H25N3O5S2/c1-14(2)21-19(24)13-29-18-8-6-5-7-17(18)20(25)22-15-9-11-16(12-10-15)30(26,27)23(3)28-4/h5-12,14H,13H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyAWAICBWVLVOTEZ-UHFFFAOYSA-N
XLogP2.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529745
N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
N-(4-ethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8745389
N-(3,5-dimethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9096637
N-(3,5-difluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55453856
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308510
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-phenylbutanamide
CID 46823749
2-chloro-N-[4-[methoxy(methyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 55389617
3-[4-[methoxy(methyl)sulfamoyl]phenyl]-1,1-bis(2-methylpropyl)urea
CID 51118606
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55919792
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919

Frequently Asked Questions

What is the IUPAC name of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (CID 55389585) is N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is CON(C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC(C)C)cc1.
What is the InChIKey of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The InChIKey is AWAICBWVLVOTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-14(2)21-19(24)13-29-18-8-6-5-7-17(18)20(25)22-15-9-11-16(12-10-15)30(26,27)23(3)28-4/h5-12,14H,13H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide has a molecular weight of 451.57 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 55389585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).