N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide

C9H15ClN2O4S2 — CID 66381919

IUPACN-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide
SMILESCS(=O)(=O)C1CSCCN1C(=O)NC(=O)CCCl
InChIInChI=1S/C9H15ClN2O4S2/c1-18(15,16)8-6-17-5-4-12(8)9(14)11-7(13)2-3-10/h8H,2-6H2,1H3,(H,11,13,14)
InChIKeyJTFQOZDLZVJRCT-UHFFFAOYSA-N
MW314.82 g/mol
LogP0.27
Rot. Bonds3

About N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide

N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide (PubChem CID 66381919) has the molecular formula C9H15ClN2O4S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide
PubChem CID66381919
Molecular FormulaC9H15ClN2O4S2
Molecular Weight314.82 g/mol
Exact Mass314.02
IUPAC NameN-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide
SMILESCS(=O)(=O)C1CSCCN1C(=O)NC(=O)CCCl
InChIInChI=1S/C9H15ClN2O4S2/c1-18(15,16)8-6-17-5-4-12(8)9(14)11-7(13)2-3-10/h8H,2-6H2,1H3,(H,11,13,14)
InChIKeyJTFQOZDLZVJRCT-UHFFFAOYSA-N
XLogP0.27
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
CID 82847444
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 66382893
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
CID 79463963
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
CID 66384043
3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
CID 81081683

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide?
The IUPAC name of N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide (CID 66381919) is N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide.
What is the SMILES notation for N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide?
The canonical SMILES for N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide is CS(=O)(=O)C1CSCCN1C(=O)NC(=O)CCCl.
What is the InChIKey of N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide?
The InChIKey is JTFQOZDLZVJRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O4S2/c1-18(15,16)8-6-17-5-4-12(8)9(14)11-7(13)2-3-10/h8H,2-6H2,1H3,(H,11,13,14).
What are the key properties of N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide?
N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide has a molecular weight of 314.82 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide is sourced from PubChem (CID 66381919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).