N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide

C25H30Cl2N4O4S — CID 23882981

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2N(C(=O)C3CCCCC3)CCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H30Cl2N4O4S/c26-21-10-9-20(14-22(21)27)36(34,35)31-12-11-30(25(33)19-7-2-1-3-8-19)24(31)23(32)29-16-18-6-4-5-17(13-18)15-28/h4-6,9-10,13-14,19,24H,1-3,7-8,11-12,15-16,28H2,(H,29,32)
InChIKeyGEQCYWZGIDPQPI-UHFFFAOYSA-N
MW553.51 g/mol
LogP3.51
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide (PubChem CID 23882981) has the molecular formula C25H30Cl2N4O4S and a molecular weight of 553.51 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide
PubChem CID23882981
Molecular FormulaC25H30Cl2N4O4S
Molecular Weight553.51 g/mol
Exact Mass552.14
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2N(C(=O)C3CCCCC3)CCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H30Cl2N4O4S/c26-21-10-9-20(14-22(21)27)36(34,35)31-12-11-30(25(33)19-7-2-1-3-8-19)24(31)23(32)29-16-18-6-4-5-17(13-18)15-28/h4-6,9-10,13-14,19,24H,1-3,7-8,11-12,15-16,28H2,(H,29,32)
InChIKeyGEQCYWZGIDPQPI-UHFFFAOYSA-N
XLogP3.51
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide
CID 23799188
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide
CID 23733168
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
CID 23907719
4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 3754161
[1-[3-(aminomethyl)phenyl]sulfonylazepan-2-yl]methanol
CID 116634411
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]imidazolidine-2-carboxamide
CID 23959792
4-[3-(aminomethyl)phenyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 23587403
cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
CID 95285827
N-[(4-sulfamoylphenyl)methyl]cycloheptanecarboxamide
CID 10470657
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23739170

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide (CID 23882981) is N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide is NCc1cccc(CNC(=O)C2N(C(=O)C3CCCCC3)CCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide?
The InChIKey is GEQCYWZGIDPQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4S/c26-21-10-9-20(14-22(21)27)36(34,35)31-12-11-30(25(33)19-7-2-1-3-8-19)24(31)23(32)29-16-18-6-4-5-17(13-18)15-28/h4-6,9-10,13-14,19,24H,1-3,7-8,11-12,15-16,28H2,(H,29,32).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide has a molecular weight of 553.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide is sourced from PubChem (CID 23882981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).