(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide

C22H19Cl2IN4O4S — CID 143233936

IUPAC(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide
SMILESNCCCOc1cc([S@@](=O)I)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H19Cl2IN4O4S/c23-13-2-6-18(17(10-13)22(31)29-20-7-3-14(24)12-27-20)28-21(30)16-5-4-15(34(25)32)11-19(16)33-9-1-8-26/h2-7,10-12H,1,8-9,26H2,(H,28,30)(H,27,29,31)/t34-/m1/s1
InChIKeyDWSWEIGZELABPD-UUWRZZSWSA-N
MW633.30 g/mol
LogP5.08
Rot. Bonds9

About (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide

(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide (PubChem CID 143233936) has the molecular formula C22H19Cl2IN4O4S and a molecular weight of 633.30 g/mol. Its IUPAC name is (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide.

Molecular Properties

Compound Name(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide
PubChem CID143233936
Molecular FormulaC22H19Cl2IN4O4S
Molecular Weight633.30 g/mol
Exact Mass631.95
IUPAC Name(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide
SMILESNCCCOc1cc([S@@](=O)I)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H19Cl2IN4O4S/c23-13-2-6-18(17(10-13)22(31)29-20-7-3-14(24)12-27-20)28-21(30)16-5-4-15(34(25)32)11-19(16)33-9-1-8-26/h2-7,10-12H,1,8-9,26H2,(H,28,30)(H,27,29,31)/t34-/m1/s1
InChIKeyDWSWEIGZELABPD-UUWRZZSWSA-N
XLogP5.08
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.30
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide
CID 143233966
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide
CID 68571419
2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 143233957
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
2-bromo-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 103611566
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 18727995
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methyl-2-(methylcarbamoylamino)benzamide
CID 67405272
3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 142973777
3-(3-aminopropoxy)-N-(2-butoxy-4-chlorophenyl)naphthalene-2-carboxamide
CID 90944531
1-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 143758587
4,5-dichloro-1-N,2-N-bis(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 3421055

Frequently Asked Questions

What is the IUPAC name of (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide?
The IUPAC name of (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide (CID 143233936) is (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide.
What is the SMILES notation for (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide?
The canonical SMILES for (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide is NCCCOc1cc([S@@](=O)I)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide?
The InChIKey is DWSWEIGZELABPD-UUWRZZSWSA-N. The full InChI is InChI=1S/C22H19Cl2IN4O4S/c23-13-2-6-18(17(10-13)22(31)29-20-7-3-14(24)12-27-20)28-21(30)16-5-4-15(34(25)32)11-19(16)33-9-1-8-26/h2-7,10-12H,1,8-9,26H2,(H,28,30)(H,27,29,31)/t34-/m1/s1.
What are the key properties of (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide?
(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide has a molecular weight of 633.30 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide is sourced from PubChem (CID 143233936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).