N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide

C26H33Cl2N5O4S — CID 143913056

IUPACN-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
SMILESCN(C)c1ccc(C(=O)N(C)[C@@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H33Cl2N5O4S/c1-29(2)20-8-5-18(6-9-20)25(34)30(3)24-17-32(16-21(24)19-7-10-22(27)23(28)15-19)26(35)31-11-13-33(14-12-31)38(4,36)37/h5-10,15,21,24H,11-14,16-17H2,1-4H3/t21?,24-/m1/s1
InChIKeyAHMDNNXVTIPQAR-MQNHUJCZSA-N
MW582.55 g/mol
LogP3.30
Rot. Bonds5

About N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide

N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide (PubChem CID 143913056) has the molecular formula C26H33Cl2N5O4S and a molecular weight of 582.55 g/mol. Its IUPAC name is N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
PubChem CID143913056
Molecular FormulaC26H33Cl2N5O4S
Molecular Weight582.55 g/mol
Exact Mass581.16
IUPAC NameN-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
SMILESCN(C)c1ccc(C(=O)N(C)[C@@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H33Cl2N5O4S/c1-29(2)20-8-5-18(6-9-20)25(34)30(3)24-17-32(16-21(24)19-7-10-22(27)23(28)15-19)26(35)31-11-13-33(14-12-31)38(4,36)37/h5-10,15,21,24H,11-14,16-17H2,1-4H3/t21?,24-/m1/s1
InChIKeyAHMDNNXVTIPQAR-MQNHUJCZSA-N
XLogP3.30
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 143913098
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 44546074
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
CID 69081894
N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 58009317
N-methyl-N-[1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 67025828
tert-butyl N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67026416
[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68564770
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[2,3-dihydro-1-benzofuran-6-ylmethyl(methyl)amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67399700
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
CID 68935139
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide?
The IUPAC name of N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide (CID 143913056) is N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide.
What is the SMILES notation for N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide?
The canonical SMILES for N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide is CN(C)c1ccc(C(=O)N(C)[C@@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide?
The InChIKey is AHMDNNXVTIPQAR-MQNHUJCZSA-N. The full InChI is InChI=1S/C26H33Cl2N5O4S/c1-29(2)20-8-5-18(6-9-20)25(34)30(3)24-17-32(16-21(24)19-7-10-22(27)23(28)15-19)26(35)31-11-13-33(14-12-31)38(4,36)37/h5-10,15,21,24H,11-14,16-17H2,1-4H3/t21?,24-/m1/s1.
What are the key properties of N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide?
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide has a molecular weight of 582.55 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide is sourced from PubChem (CID 143913056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).