N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C27H35N3O4S — CID 73258383

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NC(C)C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-19-7-13-25(14-8-19)35(33,34)28-17-21-9-11-23(12-10-21)26(31)29-20(2)27(32)30-16-15-22-5-3-4-6-24(22)18-30/h3-8,13-14,20-21,23,28H,9-12,15-18H2,1-2H3,(H,29,31)
InChIKeyVYBBBUXRMZIMEE-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.17
Rot. Bonds7

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 73258383) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID73258383
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NC(C)C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-19-7-13-25(14-8-19)35(33,34)28-17-21-9-11-23(12-10-21)26(31)29-20(2)27(32)30-16-15-22-5-3-4-6-24(22)18-30/h3-8,13-14,20-21,23,28H,9-12,15-18H2,1-2H3,(H,29,31)
InChIKeyVYBBBUXRMZIMEE-UHFFFAOYSA-N
XLogP3.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 71710458
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 5323340
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946494
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-[(4-methylphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 4156842
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124649798
N-butan-2-yl-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 3467303
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-ethylbenzenesulfonamide
CID 110347703
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 45370457
4-methyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
CID 11154648

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 73258383) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NC(C)C(=O)N3CCc4ccccc4C3)CC2)cc1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is VYBBBUXRMZIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-19-7-13-25(14-8-19)35(33,34)28-17-21-9-11-23(12-10-21)26(31)29-20(2)27(32)30-16-15-22-5-3-4-6-24(22)18-30/h3-8,13-14,20-21,23,28H,9-12,15-18H2,1-2H3,(H,29,31).
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 73258383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).