N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide

C19H18BrClFN4O5S2- — CID 87432728

IUPACN-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide
SMILESO=C(NS(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2cccc(F)c2Br)c1O)C1CCN([O-])CC1
InChIInChI=1S/C19H18BrClFN4O5S2/c20-15-12(22)2-1-3-13(15)23-19(32)24-14-5-4-11(21)17(16(14)27)33(30,31)25-18(28)10-6-8-26(29)9-7-10/h1-5,10,27H,6-9H2,(H,25,28)(H2,23,24,32)/q-1
InChIKeyZXJCLRBQCOCMOY-UHFFFAOYSA-N
MW580.87 g/mol
LogP3.77
Rot. Bonds5

About N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide

N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide (PubChem CID 87432728) has the molecular formula C19H18BrClFN4O5S2- and a molecular weight of 580.87 g/mol. Its IUPAC name is N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide
PubChem CID87432728
Molecular FormulaC19H18BrClFN4O5S2-
Molecular Weight580.87 g/mol
Exact Mass578.96
IUPAC NameN-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide
SMILESO=C(NS(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2cccc(F)c2Br)c1O)C1CCN([O-])CC1
InChIInChI=1S/C19H18BrClFN4O5S2/c20-15-12(22)2-1-3-13(15)23-19(32)24-14-5-4-11(21)17(16(14)27)33(30,31)25-18(28)10-6-8-26(29)9-7-10/h1-5,10,27H,6-9H2,(H,25,28)(H2,23,24,32)/q-1
InChIKeyZXJCLRBQCOCMOY-UHFFFAOYSA-N
XLogP3.77
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.87
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-(2-chloro-4-fluorophenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
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1-[4-chloro-3-[[(1S,5S)-3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide?
The IUPAC name of N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide (CID 87432728) is N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide?
The canonical SMILES for N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide is O=C(NS(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2cccc(F)c2Br)c1O)C1CCN([O-])CC1.
What is the InChIKey of N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide?
The InChIKey is ZXJCLRBQCOCMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClFN4O5S2/c20-15-12(22)2-1-3-13(15)23-19(32)24-14-5-4-11(21)17(16(14)27)33(30,31)25-18(28)10-6-8-26(29)9-7-10/h1-5,10,27H,6-9H2,(H,25,28)(H2,23,24,32)/q-1.
What are the key properties of N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide?
N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide has a molecular weight of 580.87 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide is sourced from PubChem (CID 87432728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).