(3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane

C20H20F2N4O4S2 — CID 157382373

IUPAC(3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(F)c1)OC[C@H](Cc1cccnc1)NS2(=O)=O.S
InChIInChI=1S/C20H18F2N4O4S.H2S/c1-26-10-17-19(18(26)20(27)24-13-4-5-15(21)16(22)8-13)30-11-14(25-31(17,28)29)7-12-3-2-6-23-9-12;/h2-6,8-10,14,25H,7,11H2,1H3,(H,24,27);1H2/t14-;/m0./s1
InChIKeyBLANKVQWXZDNCY-UQKRIMTDSA-N
MW482.53 g/mol
LogP2.35
Rot. Bonds4

About (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane

(3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane (PubChem CID 157382373) has the molecular formula C20H20F2N4O4S2 and a molecular weight of 482.53 g/mol. Its IUPAC name is (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane.

Molecular Properties

Compound Name(3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
PubChem CID157382373
Molecular FormulaC20H20F2N4O4S2
Molecular Weight482.53 g/mol
Exact Mass482.09
IUPAC Name(3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(F)c1)OC[C@H](Cc1cccnc1)NS2(=O)=O.S
InChIInChI=1S/C20H18F2N4O4S.H2S/c1-26-10-17-19(18(26)20(27)24-13-4-5-15(21)16(22)8-13)30-11-14(25-31(17,28)29)7-12-3-2-6-23-9-12;/h2-6,8-10,14,25H,7,11H2,1H3,(H,24,27);1H2/t14-;/m0./s1
InChIKeyBLANKVQWXZDNCY-UQKRIMTDSA-N
XLogP2.35
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 140762743
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6-diazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336937
(3R)-3-benzyl-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471305
N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-prop-2-ynyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682147
methyl 6-[(3-fluoro-4-methylphenyl)carbamoyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-3-carboxylate
CID 159407598
(3R)-N-(3-cyano-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682246
(3S)-3-benzyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607711
3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 159112087
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155724904
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155330395
N-(3,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-pyrrolo[3,4-b][1,4]thiazine-5-carboxamide
CID 175350138

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
The IUPAC name of (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane (CID 157382373) is (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane.
What is the SMILES notation for (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
The canonical SMILES for (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane is Cn1cc2c(c1C(=O)Nc1ccc(F)c(F)c1)OC[C@H](Cc1cccnc1)NS2(=O)=O.S.
What is the InChIKey of (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
The InChIKey is BLANKVQWXZDNCY-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H18F2N4O4S.H2S/c1-26-10-17-19(18(26)20(27)24-13-4-5-15(21)16(22)8-13)30-11-14(25-31(17,28)29)7-12-3-2-6-23-9-12;/h2-6,8-10,14,25H,7,11H2,1H3,(H,24,27);1H2/t14-;/m0./s1.
What are the key properties of (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
(3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane has a molecular weight of 482.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane is sourced from PubChem (CID 157382373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).