[3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite

C21H15Cl2N2O6S- — CID 174713766

IUPAC[3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite
SMILESCOC(=O)c1ccc(-c2cc(NC(=O)c3ccc(COS(=O)[O-])cc3Cl)ccc2Cl)nc1
InChIInChI=1S/C21H16Cl2N2O6S/c1-30-21(27)13-3-7-19(24-10-13)16-9-14(4-6-17(16)22)25-20(26)15-5-2-12(8-18(15)23)11-31-32(28)29/h2-10H,11H2,1H3,(H,25,26)(H,28,29)/p-1
InChIKeyNIDQLDLTJKFXSC-UHFFFAOYSA-M
MW494.33 g/mol
LogP4.41
Rot. Bonds7

About [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite

[3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite (PubChem CID 174713766) has the molecular formula C21H15Cl2N2O6S- and a molecular weight of 494.33 g/mol. Its IUPAC name is [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite.

Molecular Properties

Compound Name[3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite
PubChem CID174713766
Molecular FormulaC21H15Cl2N2O6S-
Molecular Weight494.33 g/mol
Exact Mass493.00
IUPAC Name[3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite
SMILESCOC(=O)c1ccc(-c2cc(NC(=O)c3ccc(COS(=O)[O-])cc3Cl)ccc2Cl)nc1
InChIInChI=1S/C21H16Cl2N2O6S/c1-30-21(27)13-3-7-19(24-10-13)16-9-14(4-6-17(16)22)25-20(26)15-5-2-12(8-18(15)23)11-31-32(28)29/h2-10H,11H2,1H3,(H,25,26)(H,28,29)/p-1
InChIKeyNIDQLDLTJKFXSC-UHFFFAOYSA-M
XLogP4.41
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[2-chloro-5-[[6-(2-fluoropropan-2-yl)-2-methylpyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 163543504
N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide
CID 143198894
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[(2,2,2-trifluoroethylamino)methyl]benzamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[ethoxy(methyl)phosphoryl]methyl]benzamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 158131120
6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 86603991
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(2S)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 58614772
methyl 2-chloro-5-[[4-(methoxymethyl)benzoyl]amino]benzoate
CID 38239113
6-(2-chlorophenyl)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 58639429
tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 66877970
N-[4-chloro-3-(5-methoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide
CID 70953905
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 59826557
N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
CID 58227030
methyl 4-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 6469488

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite?
The IUPAC name of [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite (CID 174713766) is [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite.
What is the SMILES notation for [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite?
The canonical SMILES for [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite is COC(=O)c1ccc(-c2cc(NC(=O)c3ccc(COS(=O)[O-])cc3Cl)ccc2Cl)nc1.
What is the InChIKey of [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite?
The InChIKey is NIDQLDLTJKFXSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16Cl2N2O6S/c1-30-21(27)13-3-7-19(24-10-13)16-9-14(4-6-17(16)22)25-20(26)15-5-2-12(8-18(15)23)11-31-32(28)29/h2-10H,11H2,1H3,(H,25,26)(H,28,29)/p-1.
What are the key properties of [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite?
[3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite has a molecular weight of 494.33 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite is sourced from PubChem (CID 174713766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).