N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H30ClN3O3S — CID 46541475

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-2-32(30,31)28-17-20-6-4-3-5-19(20)15-23(28)24(29)26-22-11-13-27(14-12-22)16-18-7-9-21(25)10-8-18/h3-10,22-23H,2,11-17H2,1H3,(H,26,29)
InChIKeyRJFLSELFCURQBS-UHFFFAOYSA-N
MW476.04 g/mol
LogP3.20
Rot. Bonds6

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 46541475) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID46541475
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-2-32(30,31)28-17-20-6-4-3-5-19(20)15-23(28)24(29)26-22-11-13-27(14-12-22)16-18-7-9-21(25)10-8-18/h3-10,22-23H,2,11-17H2,1H3,(H,26,29)
InChIKeyRJFLSELFCURQBS-UHFFFAOYSA-N
XLogP3.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55438051
2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50973049
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
CID 18121065
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46541087
(3S)-N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 39354010
N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 42656174
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55992957
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
1-tert-butyl-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 131927694
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 46541475) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RJFLSELFCURQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-2-32(30,31)28-17-20-6-4-3-5-19(20)15-23(28)24(29)26-22-11-13-27(14-12-22)16-18-7-9-21(25)10-8-18/h3-10,22-23H,2,11-17H2,1H3,(H,26,29).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 476.04 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 46541475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).