4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide

C18H28N4O4S — CID 55695436

IUPAC4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H28N4O4S/c1-4-14(2)19-17(23)13-21-9-11-22(12-10-21)18(24)20-15-5-7-16(8-6-15)27(3,25)26/h5-8,14H,4,9-13H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyYZKRJABKATUMFA-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.15
Rot. Bonds6

About 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide

4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide (PubChem CID 55695436) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide
PubChem CID55695436
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H28N4O4S/c1-4-14(2)19-17(23)13-21-9-11-22(12-10-21)18(24)20-15-5-7-16(8-6-15)27(3,25)26/h5-8,14H,4,9-13H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyYZKRJABKATUMFA-UHFFFAOYSA-N
XLogP1.15
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide
CID 55698762
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 60616938
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697418
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
CID 46572120
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 55696263
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-2-piperidin-1-ylacetamide
CID 51686284
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 93072588
N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 93072599
2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 125442415
N-[(2R)-butan-2-yl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747785

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide (CID 55695436) is 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide is CCC(C)NC(=O)CN1CCN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide?
The InChIKey is YZKRJABKATUMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-4-14(2)19-17(23)13-21-9-11-22(12-10-21)18(24)20-15-5-7-16(8-6-15)27(3,25)26/h5-8,14H,4,9-13H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide?
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55695436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).