(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride

C20H28ClN3O3S — CID 119678251

IUPAC(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-20(2,3)18(21)19(24)22-10-12-23(13-11-22)27(25,26)17-9-8-15-6-4-5-7-16(15)14-17;/h4-9,14,18H,10-13,21H2,1-3H3;1H/t18-;/m1./s1
InChIKeyZDDJYDUFWGNXHC-GMUIIQOCSA-N
MW425.98 g/mol
LogP2.47
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride

(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 119678251) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID119678251
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-20(2,3)18(21)19(24)22-10-12-23(13-11-22)27(25,26)17-9-8-15-6-4-5-7-16(15)14-17;/h4-9,14,18H,10-13,21H2,1-3H3;1H/t18-;/m1./s1
InChIKeyZDDJYDUFWGNXHC-GMUIIQOCSA-N
XLogP2.47
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119696032
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119692242
4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 4883770
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
(3-aminocyclopentyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119678248
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride (CID 119678251) is (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is ZDDJYDUFWGNXHC-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H27N3O3S.ClH/c1-20(2,3)18(21)19(24)22-10-12-23(13-11-22)27(25,26)17-9-8-15-6-4-5-7-16(15)14-17;/h4-9,14,18H,10-13,21H2,1-3H3;1H/t18-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride?
(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 425.98 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119678251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).