(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide

C16H22N2O4S — CID 97352022

IUPAC(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCCS2(=O)=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-17-15(19)13-8-6-12(7-9-13)11-18(2)16(20)14-5-3-4-10-23(14,21)22/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyFRDHFWQPTBCAAU-AWEZNQCLSA-N
MW338.43 g/mol
LogP0.97
Rot. Bonds4

About (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide

(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 97352022) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
PubChem CID97352022
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCCS2(=O)=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-17-15(19)13-8-6-12(7-9-13)11-18(2)16(20)14-5-3-4-10-23(14,21)22/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyFRDHFWQPTBCAAU-AWEZNQCLSA-N
XLogP0.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119694200
N-methyl-4-[[methyl-[(1R,2R)-2-methylcyclopropanecarbonyl]amino]methyl]benzamide
CID 8964688
(3R)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 81128292
2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60948397
(2R)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 8966947
N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104519281
4-[[(1-hydroxycyclopentanecarbonyl)-methylamino]methyl]-N-methylbenzamide
CID 110907310
(2S,4S)-N,2-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 120618816
4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
CID 8967890
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 60944866
4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125157
1-benzoyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 136524417

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide (CID 97352022) is (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCCS2(=O)=O)cc1.
What is the InChIKey of (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is FRDHFWQPTBCAAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-17-15(19)13-8-6-12(7-9-13)11-18(2)16(20)14-5-3-4-10-23(14,21)22/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide?
(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 97352022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).