(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide

C13H18ClN3O3S — CID 22689828

IUPAC(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C13H18ClN3O3S/c1-9(15)13(18)16-10-4-5-12(11(14)8-10)17-6-2-3-7-21(17,19)20/h4-5,8-9H,2-3,6-7,15H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyKRHPDSPKECEHCT-VIFPVBQESA-N
MW331.83 g/mol
LogP1.56
Rot. Bonds3

About (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide

(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide (PubChem CID 22689828) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
PubChem CID22689828
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C13H18ClN3O3S/c1-9(15)13(18)16-10-4-5-12(11(14)8-10)17-6-2-3-7-21(17,19)20/h4-5,8-9H,2-3,6-7,15H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyKRHPDSPKECEHCT-VIFPVBQESA-N
XLogP1.56
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea
CID 112505387
N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110622893
(2R)-2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 119289907
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]morpholine-4-carboxamide
CID 112505677
2-cyclopentyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]propanamide
CID 110353562
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112505660
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
2-cyclopentyl-N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]propanamide
CID 110353572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide (CID 22689828) is (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide is C[C@H](N)C(=O)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
The InChIKey is KRHPDSPKECEHCT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-9(15)13(18)16-10-4-5-12(11(14)8-10)17-6-2-3-7-21(17,19)20/h4-5,8-9H,2-3,6-7,15H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide has a molecular weight of 331.83 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide is sourced from PubChem (CID 22689828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).