N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide

C27H36N4O5S — CID 163919906

IUPACN-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide
SMILES[H]/N=C1/N(C2CCCCC2C)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H36N4O5S/c1-19-6-4-5-7-23(19)30-16-17-31(27(30)28)37(33,34)22-11-8-20(9-12-22)14-15-29-26(32)21-10-13-24(35-2)25(18-21)36-3/h8-13,18-19,23,28H,4-7,14-17H2,1-3H3,(H,29,32)/b28-27-
InChIKeyQZNOUZQFGHAFPL-DQSJHHFOSA-N
MW528.68 g/mol
LogP3.50
Rot. Bonds9

About N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide

N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 163919906) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide
PubChem CID163919906
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC NameN-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide
SMILES[H]/N=C1/N(C2CCCCC2C)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H36N4O5S/c1-19-6-4-5-7-23(19)30-16-17-31(27(30)28)37(33,34)22-11-8-20(9-12-22)14-15-29-26(32)21-10-13-24(35-2)25(18-21)36-3/h8-13,18-19,23,28H,4-7,14-17H2,1-3H3,(H,29,32)/b28-27-
InChIKeyQZNOUZQFGHAFPL-DQSJHHFOSA-N
XLogP3.50
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-4-methoxybenzamide
CID 13155039
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide
CID 13155035
N-[2-[4-(3-cyclopentyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 159621088
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide
CID 13155046
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
CID 13147604
N-(3-cyclopentylpropyl)-3,4-dimethoxybenzamide
CID 38335556
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride
CID 20836383
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
3-(cyclopentylsulfamoyl)-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 27548348
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559133

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide (CID 163919906) is N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide is [H]/N=C1/N(C2CCCCC2C)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is QZNOUZQFGHAFPL-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-19-6-4-5-7-23(19)30-16-17-31(27(30)28)37(33,34)22-11-8-20(9-12-22)14-15-29-26(32)21-10-13-24(35-2)25(18-21)36-3/h8-13,18-19,23,28H,4-7,14-17H2,1-3H3,(H,29,32)/b28-27-.
What are the key properties of N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 528.68 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 163919906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).