4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide

C19H30N4O4S — CID 55698762

IUPAC4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)Nc2cc(S(C)(=O)=O)ccc2C)CC1
InChIInChI=1S/C19H30N4O4S/c1-5-15(3)20-18(24)13-22-8-10-23(11-9-22)19(25)21-17-12-16(28(4,26)27)7-6-14(17)2/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyYUEOYNIIODYHBV-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.46
Rot. Bonds6

About 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide

4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide (PubChem CID 55698762) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide
PubChem CID55698762
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)Nc2cc(S(C)(=O)=O)ccc2C)CC1
InChIInChI=1S/C19H30N4O4S/c1-5-15(3)20-18(24)13-22-8-10-23(11-9-22)19(25)21-17-12-16(28(4,26)27)7-6-14(17)2/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyYUEOYNIIODYHBV-UHFFFAOYSA-N
XLogP1.46
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide
CID 55695436
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 55696263
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
N-[(2R)-butan-2-yl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747785
2-(4-acetylpiperazin-1-yl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 8904414
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697418
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 60616938
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
CID 46572120
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
N-butan-2-yl-2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46572180
(3R)-N-(2-methyl-5-methylsulfonylphenyl)-3-(3-methylphenyl)piperidine-1-carboxamide
CID 125177264
N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide (CID 55698762) is 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide is CCC(C)NC(=O)CN1CCN(C(=O)Nc2cc(S(C)(=O)=O)ccc2C)CC1.
What is the InChIKey of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide?
The InChIKey is YUEOYNIIODYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-5-15(3)20-18(24)13-22-8-10-23(11-9-22)19(25)21-17-12-16(28(4,26)27)7-6-14(17)2/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25).
What are the key properties of 4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide?
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 1.46, 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-(2-methyl-5-methylsulfonylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55698762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).