(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide

C16H24N4O4S — CID 119713483

IUPAC(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C16H24N4O4S/c1-16(2,3)14(17)15(22)19-11-5-4-6-12(9-11)25(23,24)20-8-7-18-13(21)10-20/h4-6,9,14H,7-8,10,17H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyZQCBRLJZIPUHDJ-CQSZACIVSA-N
MW368.46 g/mol
LogP0.12
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide (PubChem CID 119713483) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
PubChem CID119713483
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C16H24N4O4S/c1-16(2,3)14(17)15(22)19-11-5-4-6-12(9-11)25(23,24)20-8-7-18-13(21)10-20/h4-6,9,14H,7-8,10,17H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyZQCBRLJZIPUHDJ-CQSZACIVSA-N
XLogP0.12
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
CID 119283963
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
2-(diethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540459
2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide
CID 55932008
7-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]heptanamide;hydrochloride
CID 119713468
tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
CID 55762447
4-[3-(1-aminoethyl)phenyl]sulfonylpiperazin-2-one
CID 43106971
2-(2-methoxyethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]acetamide;hydrochloride
CID 119713498
4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one
CID 131963341
(2S)-2-amino-N-[3-(tert-butylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 119688794
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide (CID 119713483) is (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide is CC(C)(C)[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide?
The InChIKey is ZQCBRLJZIPUHDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-16(2,3)14(17)15(22)19-11-5-4-6-12(9-11)25(23,24)20-8-7-18-13(21)10-20/h4-6,9,14H,7-8,10,17H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide has a molecular weight of 368.46 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide is sourced from PubChem (CID 119713483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).