4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile

C31H31Cl2N5O4S — CID 11855977

IUPAC4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C31H31Cl2N5O4S/c1-3-42-27-19-21(20-34)5-14-26(27)30-35-28(22-6-10-24(32)11-7-22)29(23-8-12-25(33)13-9-23)38(30)31(39)36-15-17-37(18-16-36)43(40,41)4-2/h5-14,19,28-29H,3-4,15-18H2,1-2H3/t28-,29+/m0/s1
InChIKeyNGVXIJAHXBUAAF-URLMMPGGSA-N
MW640.59 g/mol
LogP5.90
Rot. Bonds7

About 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile

4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile (PubChem CID 11855977) has the molecular formula C31H31Cl2N5O4S and a molecular weight of 640.59 g/mol. Its IUPAC name is 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile
PubChem CID11855977
Molecular FormulaC31H31Cl2N5O4S
Molecular Weight640.59 g/mol
Exact Mass639.15
IUPAC Name4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C31H31Cl2N5O4S/c1-3-42-27-19-21(20-34)5-14-26(27)30-35-28(22-6-10-24(32)11-7-22)29(23-8-12-25(33)13-9-23)38(30)31(39)36-15-17-37(18-16-36)43(40,41)4-2/h5-14,19,28-29H,3-4,15-18H2,1-2H3/t28-,29+/m0/s1
InChIKeyNGVXIJAHXBUAAF-URLMMPGGSA-N
XLogP5.90
TPSA106.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
CID 11578496
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 87608288
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone
CID 11354549
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone
CID 87846153
[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxyphenyl)-4,5-dihydroimidazol-1-yl]-morpholin-4-ylmethanone
CID 10218494
[4,5-bis(4-chlorophenyl)-2-[4-(dimethylamino)-2-ethoxyphenyl]-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
CID 22721070
2-[4-[4,5-bis(4-chlorophenyl)-2-[4-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 68872958
3-[4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 11857037
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-3-ethoxyphenyl]-2-methylpropanenitrile;methane
CID 162175741
methyl 3-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 59792661
1-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-2-chloroethanone
CID 86595529

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile?
The IUPAC name of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile (CID 11855977) is 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile?
The InChIKey is NGVXIJAHXBUAAF-URLMMPGGSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4S/c1-3-42-27-19-21(20-34)5-14-26(27)30-35-28(22-6-10-24(32)11-7-22)29(23-8-12-25(33)13-9-23)38(30)31(39)36-15-17-37(18-16-36)43(40,41)4-2/h5-14,19,28-29H,3-4,15-18H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile?
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile has a molecular weight of 640.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile is sourced from PubChem (CID 11855977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).