4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide

C21H25Cl3N4O3S — CID 58504916

IUPAC4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CNc2cccc(Cl)c2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C21H25Cl3N4O3S/c1-13-5-7-28(8-6-13)21(29)19(12-26-15-4-2-3-14(22)9-15)27-32(30,31)16-10-17(23)20(25)18(24)11-16/h2-4,9-11,13,19,26-27H,5-8,12,25H2,1H3
InChIKeyKZIRBHUHMNKGSB-UHFFFAOYSA-N
MW519.88 g/mol
LogP4.25
Rot. Bonds7

About 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide

4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 58504916) has the molecular formula C21H25Cl3N4O3S and a molecular weight of 519.88 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID58504916
Molecular FormulaC21H25Cl3N4O3S
Molecular Weight519.88 g/mol
Exact Mass518.07
IUPAC Name4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CNc2cccc(Cl)c2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C21H25Cl3N4O3S/c1-13-5-7-28(8-6-13)21(29)19(12-26-15-4-2-3-14(22)9-15)27-32(30,31)16-10-17(23)20(25)18(24)11-16/h2-4,9-11,13,19,26-27H,5-8,12,25H2,1H3
InChIKeyKZIRBHUHMNKGSB-UHFFFAOYSA-N
XLogP4.25
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.88
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
CID 89143030
4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]benzenesulfonamide
CID 134147604
4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
CID 67764391
4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 89142938
4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 134138379
4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509350
2,5-dichloro-N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 126392685
3-chloro-4-methoxy-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 43888960
3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143189
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 58509115
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide (CID 58504916) is 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide is CC1CCN(C(=O)C(CNc2cccc(Cl)c2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is KZIRBHUHMNKGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N4O3S/c1-13-5-7-28(8-6-13)21(29)19(12-26-15-4-2-3-14(22)9-15)27-32(30,31)16-10-17(23)20(25)18(24)11-16/h2-4,9-11,13,19,26-27H,5-8,12,25H2,1H3.
What are the key properties of 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 519.88 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[3-(3-chloroanilino)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58504916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).