N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride

C22H24ClFIN3O5S — CID 87710268

IUPACN-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride
SMILESCCCC(=O)N(NI)c1ccc(OC)c(NS(=O)(=O)c2ccc(-c3ccc(C)o3)c(F)c2)c1.Cl
InChIInChI=1S/C22H23FIN3O5S.ClH/c1-4-5-22(28)27(26-24)15-7-11-21(31-3)19(12-15)25-33(29,30)16-8-9-17(18(23)13-16)20-10-6-14(2)32-20;/h6-13,25-26H,4-5H2,1-3H3;1H
InChIKeyGHOPWQWRIPUHOS-UHFFFAOYSA-N
MW623.87 g/mol
LogP5.61
Rot. Bonds9

About N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride

N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride (PubChem CID 87710268) has the molecular formula C22H24ClFIN3O5S and a molecular weight of 623.87 g/mol. Its IUPAC name is N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride
PubChem CID87710268
Molecular FormulaC22H24ClFIN3O5S
Molecular Weight623.87 g/mol
Exact Mass623.02
IUPAC NameN-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride
SMILESCCCC(=O)N(NI)c1ccc(OC)c(NS(=O)(=O)c2ccc(-c3ccc(C)o3)c(F)c2)c1.Cl
InChIInChI=1S/C22H23FIN3O5S.ClH/c1-4-5-22(28)27(26-24)15-7-11-21(31-3)19(12-15)25-33(29,30)16-8-9-17(18(23)13-16)20-10-6-14(2)32-20;/h6-13,25-26H,4-5H2,1-3H3;1H
InChIKeyGHOPWQWRIPUHOS-UHFFFAOYSA-N
XLogP5.61
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.87
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-[[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylamino]-4-methoxyphenyl]-2-methylpropanamide;hydrochloride
CID 86643401
2-amino-N-[2-[[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylamino]-4-methoxyphenyl]-2-methylpropanamide
CID 69193209
3-fluoro-4-methoxy-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 39825262
N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 58988124
N-(5-chloro-2-methoxyphenyl)-3,4-diethoxybenzenesulfonamide
CID 9172723
N-[5-[(2,5-difluorophenyl)sulfamoyl]-2-methoxyphenyl]propanamide
CID 28558028
N-(5-tert-butyl-2-methoxyphenyl)-3,4-difluorobenzenesulfonamide
CID 2106216
4-chloro-N-(5-fluoro-2-methoxyphenyl)benzenesulfonamide
CID 110776607
N-(5-acetyl-2-methoxyphenyl)-4-fluorobenzenesulfonamide
CID 82156500
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 3763909
2-(4-fluorophenyl)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 34091807
ethyl 2-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126118135

Frequently Asked Questions

What is the IUPAC name of N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride (CID 87710268) is N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride is CCCC(=O)N(NI)c1ccc(OC)c(NS(=O)(=O)c2ccc(-c3ccc(C)o3)c(F)c2)c1.Cl.
What is the InChIKey of N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride?
The InChIKey is GHOPWQWRIPUHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FIN3O5S.ClH/c1-4-5-22(28)27(26-24)15-7-11-21(31-3)19(12-15)25-33(29,30)16-8-9-17(18(23)13-16)20-10-6-14(2)32-20;/h6-13,25-26H,4-5H2,1-3H3;1H.
What are the key properties of N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride?
N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride has a molecular weight of 623.87 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[butanoyl-(iodoamino)amino]-2-methoxyphenyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 87710268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).