cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide

C26H32Cl2N4O3S — CID 58638762

IUPACcis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)[C@@H]1CCC[C@H](N(C)S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C26H32Cl2N4O3S/c1-31(16-13-18-9-11-19(12-10-18)25-29-14-15-30-25)26(33)20-5-3-6-21(17-20)32(2)36(34,35)23-8-4-7-22(27)24(23)28/h4,7-12,20-21H,3,5-6,13-17H2,1-2H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyZDJISKFUYVWUOU-RTWAWAEBSA-N
MW551.54 g/mol
LogP4.22
Rot. Bonds8

About cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide

cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 58638762) has the molecular formula C26H32Cl2N4O3S and a molecular weight of 551.54 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID58638762
Molecular FormulaC26H32Cl2N4O3S
Molecular Weight551.54 g/mol
Exact Mass550.16
IUPAC Namecis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)[C@@H]1CCC[C@H](N(C)S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C26H32Cl2N4O3S/c1-31(16-13-18-9-11-19(12-10-18)25-29-14-15-30-25)26(33)20-5-3-6-21(17-20)32(2)36(34,35)23-8-4-7-22(27)24(23)28/h4,7-12,20-21H,3,5-6,13-17H2,1-2H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyZDJISKFUYVWUOU-RTWAWAEBSA-N
XLogP4.22
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide (CID 58638762) is cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)[C@@H]1CCC[C@H](N(C)S(=O)(=O)c2cccc(Cl)c2Cl)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is ZDJISKFUYVWUOU-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H32Cl2N4O3S/c1-31(16-13-18-9-11-19(12-10-18)25-29-14-15-30-25)26(33)20-5-3-6-21(17-20)32(2)36(34,35)23-8-4-7-22(27)24(23)28/h4,7-12,20-21H,3,5-6,13-17H2,1-2H3,(H,29,30)/t20-,21+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide?
cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 551.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 58638762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).