methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride

C21H33ClN4O7S2 — CID 70166921

IUPACmethyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CCN(C(=O)Cc2ccccc2N(S(C)(=O)=O)S(C)(=O)=O)[C@H](CN2CCCC2)C1.Cl
InChIInChI=1S/C21H32N4O7S2.ClH/c1-32-21(27)23-12-13-24(18(16-23)15-22-10-6-7-11-22)20(26)14-17-8-4-5-9-19(17)25(33(2,28)29)34(3,30)31;/h4-5,8-9,18H,6-7,10-16H2,1-3H3;1H/t18-;/m1./s1
InChIKeyGGNUXPUBCMWSKA-GMUIIQOCSA-N
MW553.10 g/mol
LogP0.75
Rot. Bonds7

About methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride

methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 70166921) has the molecular formula C21H33ClN4O7S2 and a molecular weight of 553.10 g/mol. Its IUPAC name is methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
PubChem CID70166921
Molecular FormulaC21H33ClN4O7S2
Molecular Weight553.10 g/mol
Exact Mass552.15
IUPAC Namemethyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CCN(C(=O)Cc2ccccc2N(S(C)(=O)=O)S(C)(=O)=O)[C@H](CN2CCCC2)C1.Cl
InChIInChI=1S/C21H32N4O7S2.ClH/c1-32-21(27)23-12-13-24(18(16-23)15-22-10-6-7-11-22)20(26)14-17-8-4-5-9-19(17)25(33(2,28)29)34(3,30)31;/h4-5,8-9,18H,6-7,10-16H2,1-3H3;1H/t18-;/m1./s1
InChIKeyGGNUXPUBCMWSKA-GMUIIQOCSA-N
XLogP0.75
TPSA124.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.10
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 22285844
N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 70167603
1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 22285821
methyl 2-[2-[bis(methylsulfonyl)amino]phenyl]acetate
CID 69384728
1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 162111340
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 70362034
methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 10117192
methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338
methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294336
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate
CID 10211860
2-(2-methoxyphenyl)-1-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethanone
CID 95293833

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride (CID 70166921) is methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride is COC(=O)N1CCN(C(=O)Cc2ccccc2N(S(C)(=O)=O)S(C)(=O)=O)[C@H](CN2CCCC2)C1.Cl.
What is the InChIKey of methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is GGNUXPUBCMWSKA-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H32N4O7S2.ClH/c1-32-21(27)23-12-13-24(18(16-23)15-22-10-6-7-11-22)20(26)14-17-8-4-5-9-19(17)25(33(2,28)29)34(3,30)31;/h4-5,8-9,18H,6-7,10-16H2,1-3H3;1H/t18-;/m1./s1.
What are the key properties of methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 553.10 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 70166921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).