4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid

C25H34ClN3O5S — CID 57271360

IUPAC4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid
SMILESCOc1ccc(CC(CCN2CCC(CNC(=O)c3cc(Cl)c(N)cc3OC)CC2)S(=O)O)cc1
InChIInChI=1S/C25H34ClN3O5S/c1-33-19-5-3-17(4-6-19)13-20(35(31)32)9-12-29-10-7-18(8-11-29)16-28-25(30)21-14-22(26)23(27)15-24(21)34-2/h3-6,14-15,18,20H,7-13,16,27H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyINSYCJZLWZLYFZ-UHFFFAOYSA-N
MW524.08 g/mol
LogP3.60
Rot. Bonds11

About 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid

4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid (PubChem CID 57271360) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid.

Molecular Properties

Compound Name4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid
PubChem CID57271360
Molecular FormulaC25H34ClN3O5S
Molecular Weight524.08 g/mol
Exact Mass523.19
IUPAC Name4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid
SMILESCOc1ccc(CC(CCN2CCC(CNC(=O)c3cc(Cl)c(N)cc3OC)CC2)S(=O)O)cc1
InChIInChI=1S/C25H34ClN3O5S/c1-33-19-5-3-17(4-6-19)13-20(35(31)32)9-12-29-10-7-18(8-11-29)16-28-25(30)21-14-22(26)23(27)15-24(21)34-2/h3-6,14-15,18,20H,7-13,16,27H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyINSYCJZLWZLYFZ-UHFFFAOYSA-N
XLogP3.60
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride
CID 45275222
4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 67367923
CID 59280146
CID 59280146
[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride
CID 45275224
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid?
The IUPAC name of 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid (CID 57271360) is 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid.
What is the SMILES notation for 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid?
The canonical SMILES for 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid is COc1ccc(CC(CCN2CCC(CNC(=O)c3cc(Cl)c(N)cc3OC)CC2)S(=O)O)cc1.
What is the InChIKey of 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid?
The InChIKey is INSYCJZLWZLYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-33-19-5-3-17(4-6-19)13-20(35(31)32)9-12-29-10-7-18(8-11-29)16-28-25(30)21-14-22(26)23(27)15-24(21)34-2/h3-6,14-15,18,20H,7-13,16,27H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid?
4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid has a molecular weight of 524.08 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid is sourced from PubChem (CID 57271360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).