2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide

C23H21Cl2N3O4S2 — CID 18902287

IUPAC2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H21Cl2N3O4S2/c1-2-21(23(30)27-15-7-9-18(10-8-15)34(26,31)32)33-17-5-3-4-16(13-17)28-22(29)19-11-6-14(24)12-20(19)25/h3-13,21H,2H2,1H3,(H,27,30)(H,28,29)(H2,26,31,32)
InChIKeyNVRHKCUNIJZXGR-UHFFFAOYSA-N
MW538.48 g/mol
LogP5.40
Rot. Bonds8

About 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide

2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18902287) has the molecular formula C23H21Cl2N3O4S2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID18902287
Molecular FormulaC23H21Cl2N3O4S2
Molecular Weight538.48 g/mol
Exact Mass537.04
IUPAC Name2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H21Cl2N3O4S2/c1-2-21(23(30)27-15-7-9-18(10-8-15)34(26,31)32)33-17-5-3-4-16(13-17)28-22(29)19-11-6-14(24)12-20(19)25/h3-13,21H,2H2,1H3,(H,27,30)(H,28,29)(H2,26,31,32)
InChIKeyNVRHKCUNIJZXGR-UHFFFAOYSA-N
XLogP5.40
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18902235
4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18904303
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902863
2,4-dichloro-N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18912595
8-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897422
2,4-dichloro-N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902089
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18909320

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide (CID 18902287) is 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is NVRHKCUNIJZXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S2/c1-2-21(23(30)27-15-7-9-18(10-8-15)34(26,31)32)33-17-5-3-4-16(13-17)28-22(29)19-11-6-14(24)12-20(19)25/h3-13,21H,2H2,1H3,(H,27,30)(H,28,29)(H2,26,31,32).
What are the key properties of 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 538.48 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18902287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).