4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride

C27H40Cl2N4O6S — CID 23202535

IUPAC4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride
SMILESCOc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(=O)(=O)N(C)C)CC2)cc(OC)c1.Cl
InChIInChI=1S/C27H39ClN4O6S.ClH/c1-31(2)39(34,35)30-9-12-32-10-7-19(8-11-32)5-6-26(33)23-16-24(28)25(29)17-27(23)38-18-20-13-21(36-3)15-22(14-20)37-4;/h13-17,19,30H,5-12,18,29H2,1-4H3;1H
InChIKeyYKKBDNMUKCSRML-UHFFFAOYSA-N
MW619.61 g/mol
LogP4.01
Rot. Bonds14

About 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride

4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride (PubChem CID 23202535) has the molecular formula C27H40Cl2N4O6S and a molecular weight of 619.61 g/mol. Its IUPAC name is 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride
PubChem CID23202535
Molecular FormulaC27H40Cl2N4O6S
Molecular Weight619.61 g/mol
Exact Mass618.20
IUPAC Name4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride
SMILESCOc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(=O)(=O)N(C)C)CC2)cc(OC)c1.Cl
InChIInChI=1S/C27H39ClN4O6S.ClH/c1-31(2)39(34,35)30-9-12-32-10-7-19(8-11-32)5-6-26(33)23-16-24(28)25(29)17-27(23)38-18-20-13-21(36-3)15-22(14-20)37-4;/h13-17,19,30H,5-12,18,29H2,1-4H3;1H
InChIKeyYKKBDNMUKCSRML-UHFFFAOYSA-N
XLogP4.01
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-oxopentyl]piperidine-4-carboxamide;hydrochloride
CID 19081946
N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide
CID 162649188
4-[3-(4-amino-5-chloro-2-methoxyphenyl)-2-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine
CID 67740662
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
CID 19081841
N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 162652332
1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one
CID 19081840
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one
CID 162645279
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
CID 19081962
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
CID 19081987
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(2-methylcyclohexyl)methyl]piperidin-4-yl]propan-1-one
CID 118734515
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one
CID 142261102
1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one
CID 19081989

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride?
The IUPAC name of 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride (CID 23202535) is 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride?
The canonical SMILES for 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride is COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(=O)(=O)N(C)C)CC2)cc(OC)c1.Cl.
What is the InChIKey of 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride?
The InChIKey is YKKBDNMUKCSRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O6S.ClH/c1-31(2)39(34,35)30-9-12-32-10-7-19(8-11-32)5-6-26(33)23-16-24(28)25(29)17-27(23)38-18-20-13-21(36-3)15-22(14-20)37-4;/h13-17,19,30H,5-12,18,29H2,1-4H3;1H.
What are the key properties of 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride?
4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride has a molecular weight of 619.61 g/mol, XLogP of 4.01, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride is sourced from PubChem (CID 23202535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).