N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C20H24ClN3O5S2 — CID 4790084

IUPACN-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H24ClN3O5S2/c1-30-12-8-16(23-20(26)17-5-4-11-29-17)19(25)22-14-6-7-15(21)18(13-14)31(27,28)24-9-2-3-10-24/h4-7,11,13,16H,2-3,8-10,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyKYOQCUWVWMZSRI-UHFFFAOYSA-N
MW486.02 g/mol
LogP3.21
Rot. Bonds9

About N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 4790084) has the molecular formula C20H24ClN3O5S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID4790084
Molecular FormulaC20H24ClN3O5S2
Molecular Weight486.02 g/mol
Exact Mass485.08
IUPAC NameN-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H24ClN3O5S2/c1-30-12-8-16(23-20(26)17-5-4-11-29-17)19(25)22-14-6-7-15(21)18(13-14)31(27,28)24-9-2-3-10-24/h4-7,11,13,16H,2-3,8-10,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyKYOQCUWVWMZSRI-UHFFFAOYSA-N
XLogP3.21
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[(2R)-4-methylsulfanyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]butan-2-yl]furan-2-carboxamide
CID 26554932
N-[1-[(6-methoxy-3-pyridinyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573534
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]furan-2-carboxamide
CID 3592992
N-[4-methylsulfanyl-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]furan-2-carboxamide
CID 17459688
N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
CID 42954275
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 16564174
N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 38769946
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanylbenzamide
CID 112789663
(2S)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 55942636

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 4790084) is N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is KYOQCUWVWMZSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S2/c1-30-12-8-16(23-20(26)17-5-4-11-29-17)19(25)22-14-6-7-15(21)18(13-14)31(27,28)24-9-2-3-10-24/h4-7,11,13,16H,2-3,8-10,12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4790084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).