N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide

C25H23ClN2O4S — CID 18902585

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23ClN2O4S/c1-2-23(25(30)28-19-10-11-21-22(14-19)32-15-31-21)33-20-5-3-4-18(13-20)27-24(29)12-16-6-8-17(26)9-7-16/h3-11,13-14,23H,2,12,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyBXDNDQVFHGAYSU-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.76
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide

N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide (PubChem CID 18902585) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
PubChem CID18902585
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23ClN2O4S/c1-2-23(25(30)28-19-10-11-21-22(14-19)32-15-31-21)33-20-5-3-4-18(13-20)27-24(29)12-16-6-8-17(26)9-7-16/h3-11,13-14,23H,2,12,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyBXDNDQVFHGAYSU-UHFFFAOYSA-N
XLogP5.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306098
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 18902551
N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902519
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
CID 19318663
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307250
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896908

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide (CID 18902585) is N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
The InChIKey is BXDNDQVFHGAYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-2-23(25(30)28-19-10-11-21-22(14-19)32-15-31-21)33-20-5-3-4-18(13-20)27-24(29)12-16-6-8-17(26)9-7-16/h3-11,13-14,23H,2,12,15H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide has a molecular weight of 482.99 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18902585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).