(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide

C17H27N3O3S — CID 95776431

IUPAC(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S/c1-14(18-17(21)15(2)24(3,22)23)13-19-9-11-20(12-10-19)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyBALMDDOLWUZOBB-GJZGRUSLSA-N
MW353.49 g/mol
LogP0.75
Rot. Bonds6

About (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide

(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide (PubChem CID 95776431) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide
PubChem CID95776431
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S/c1-14(18-17(21)15(2)24(3,22)23)13-19-9-11-20(12-10-19)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyBALMDDOLWUZOBB-GJZGRUSLSA-N
XLogP0.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride
CID 119903471
1-[(2S)-1-hydroxypropan-2-yl]-3-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 97019834
1-(4-hydroxy-3-methylbutan-2-yl)-3-[1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 111506661
N-[(2R)-1-(4-phenylpiperazin-1-yl)propan-2-yl]pent-4-enamide
CID 95776434
1-amino-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]cyclopentane-1-carboxamide
CID 119903462
4-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]butanamide
CID 119903454
2-chloro-5-hydroxy-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 100647066
2-chloro-5-hydroxy-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 119035650
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
2-oxo-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 122144017
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129377993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide (CID 95776431) is (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide is C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)[C@H](C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide?
The InChIKey is BALMDDOLWUZOBB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14(18-17(21)15(2)24(3,22)23)13-19-9-11-20(12-10-19)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,18,21)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide?
(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide has a molecular weight of 353.49 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide is sourced from PubChem (CID 95776431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).