[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite

C27H30FN3O5S — CID 130466094

IUPAC[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite
SMILESCOc1cc(C(=O)Nc2ccc(-c3ccccc3COF)c(CCN(C)C3CC3)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C27H30FN3O5S/c1-31(22-9-10-22)14-13-18-15-21(8-11-24(18)23-6-4-3-5-20(23)17-36-28)30-27(32)19-7-12-26(37(29,33)34)25(16-19)35-2/h3-8,11-12,15-16,22H,9-10,13-14,17H2,1-2H3,(H,30,32)(H2,29,33,34)
InChIKeyBPRHQQUXWSZKRE-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.30
Rot. Bonds11

About [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite

[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite (PubChem CID 130466094) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite.

Molecular Properties

Compound Name[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite
PubChem CID130466094
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC Name[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite
SMILESCOc1cc(C(=O)Nc2ccc(-c3ccccc3COF)c(CCN(C)C3CC3)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C27H30FN3O5S/c1-31(22-9-10-22)14-13-18-15-21(8-11-24(18)23-6-4-3-5-20(23)17-36-28)30-27(32)19-7-12-26(37(29,33)34)25(16-19)35-2/h3-8,11-12,15-16,22H,9-10,13-14,17H2,1-2H3,(H,30,32)(H2,29,33,34)
InChIKeyBPRHQQUXWSZKRE-UHFFFAOYSA-N
XLogP4.30
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite with MolForge

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Related Compounds

4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide
CID 162560486
3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide
CID 56835988
4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide
CID 56836855
1-[3-[(2-methoxyphenyl)methyl]-4-sulfamoylphenyl]-3-methylurea
CID 160940829
3-hydroxy-N-(3-methoxy-4-sulfamoylphenyl)pyridine-2-carboxamide
CID 167828316
3-(methoxymethyl)-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 9378793
CID 88555141
CID 88555141
3,5-dimethoxy-4-methyl-N-(4-methyl-3-sulfamoylphenyl)benzamide
CID 39764163
4-chloro-N-(3,4-dimethoxyphenyl)-3-sulfamoylbenzamide
CID 26695102
N-(3,4-dichlorophenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36859467
3-methoxy-N-(4-methyl-3-sulfamoylphenyl)-4-propan-2-yloxybenzamide
CID 46520822
2-(4-fluorobenzoyl)-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 55551358

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite?
The IUPAC name of [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite (CID 130466094) is [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite.
What is the SMILES notation for [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite?
The canonical SMILES for [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite is COc1cc(C(=O)Nc2ccc(-c3ccccc3COF)c(CCN(C)C3CC3)c2)ccc1S(N)(=O)=O.
What is the InChIKey of [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite?
The InChIKey is BPRHQQUXWSZKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-31(22-9-10-22)14-13-18-15-21(8-11-24(18)23-6-4-3-5-20(23)17-36-28)30-27(32)19-7-12-26(37(29,33)34)25(16-19)35-2/h3-8,11-12,15-16,22H,9-10,13-14,17H2,1-2H3,(H,30,32)(H2,29,33,34).
What are the key properties of [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite?
[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite has a molecular weight of 527.62 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite is sourced from PubChem (CID 130466094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).