N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide

C14H19ClN2O5S2 — CID 110622893

IUPACN-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O5S2/c1-23(19,20)9-6-14(18)16-11-4-5-13(12(15)10-11)17-7-2-3-8-24(17,21)22/h4-5,10H,2-3,6-9H2,1H3,(H,16,18)
InChIKeyCKXCUXQQRRXJQA-UHFFFAOYSA-N
MW394.90 g/mol
LogP1.64
Rot. Bonds5

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

N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide (PubChem CID 110622893) has the molecular formula C14H19ClN2O5S2 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide
PubChem CID110622893
Molecular FormulaC14H19ClN2O5S2
Molecular Weight394.90 g/mol
Exact Mass394.04
IUPAC NameN-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O5S2/c1-23(19,20)9-6-14(18)16-11-4-5-13(12(15)10-11)17-7-2-3-8-24(17,21)22/h4-5,10H,2-3,6-9H2,1H3,(H,16,18)
InChIKeyCKXCUXQQRRXJQA-UHFFFAOYSA-N
XLogP1.64
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
CID 22689828
1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea
CID 112505387
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112505660
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-pyridin-3-ylbutanamide
CID 110623052
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(4-methylphenyl)propanamide
CID 110303556
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]morpholine-4-carboxamide
CID 112505677
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-methylsulfonylpropanamide
CID 110623308
N-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-methylsulfonylpropanamide
CID 110609625
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(furan-2-yl)propanamide
CID 110303557
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]butanamide
CID 7424208
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303605
N-(3-chloro-4-methoxyphenyl)-3-piperidin-1-ylsulfonylpropanamide
CID 110342661

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide (CID 110622893) is N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide?
The InChIKey is CKXCUXQQRRXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5S2/c1-23(19,20)9-6-14(18)16-11-4-5-13(12(15)10-11)17-7-2-3-8-24(17,21)22/h4-5,10H,2-3,6-9H2,1H3,(H,16,18).
What are the key properties of N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide?
N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide has a molecular weight of 394.90 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 110622893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).