N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide

C18H21ClN2O4S2 — CID 33000051

IUPACN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O4S2/c1-25-15-5-7-16(8-6-15)26-12-9-18(22)20-10-11-21-27(23,24)17-4-2-3-14(19)13-17/h2-8,13,21H,9-12H2,1H3,(H,20,22)
InChIKeyLCWUULGREXEQJW-UHFFFAOYSA-N
MW428.96 g/mol
LogP2.93
Rot. Bonds10

About N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide

N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 33000051) has the molecular formula C18H21ClN2O4S2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID33000051
Molecular FormulaC18H21ClN2O4S2
Molecular Weight428.96 g/mol
Exact Mass428.06
IUPAC NameN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O4S2/c1-25-15-5-7-16(8-6-15)26-12-9-18(22)20-10-11-21-27(23,24)17-4-2-3-14(19)13-17/h2-8,13,21H,9-12H2,1H3,(H,20,22)
InChIKeyLCWUULGREXEQJW-UHFFFAOYSA-N
XLogP2.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chlorophenyl)sulfonylamino]-N-(2-phenylsulfanylethyl)propanamide
CID 27887926
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-phenoxypropanamide
CID 32998656
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119704291
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2634604
methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
CID 31765421
1-[2-(3-chlorophenyl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36524634
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(3,4-difluorophenyl)propanamide
CID 55609087
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121140727
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 27646822
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(pyridin-3-ylsulfonylamino)propanamide
CID 43072425

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide (CID 33000051) is N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is LCWUULGREXEQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S2/c1-25-15-5-7-16(8-6-15)26-12-9-18(22)20-10-11-21-27(23,24)17-4-2-3-14(19)13-17/h2-8,13,21H,9-12H2,1H3,(H,20,22).
What are the key properties of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 428.96 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 33000051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).