(2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane

C25H26ClF2N5O5S2 — CID 159913639

About (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane

(2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane (PubChem CID 159913639) has the molecular formula C25H26ClF2N5O5S2 and a molecular weight of 614.10 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane
• PubChem CID: 159913639
• Molecular Formula: C25H26ClF2N5O5S2
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.10
• IUPAC Name: (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3c(Cl)ccnc32)cc1.S
• InChI: InChI=1S/C25H24ClF2N5O5S.H2S/c1-32(18-3-5-19(38-2)6-4-18)24(34)22(13-15-11-16(27)14-17(28)12-15)30-25(35)31-39(36,37)33-10-8-20-21(26)7-9-29-23(20)33;/h3-7,9,11-12,14,22H,8,10,13H2,1-2H3,(H2,30,31,35);1H2/t22-;/m0./s1
• InChIKey: NXMNHKSYUWUCJO-FTBISJDPSA-N
• XLogP: 3.32
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane?

The IUPAC name of (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane (CID 159913639) is (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane.

What is the SMILES notation for (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane?

The canonical SMILES for (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N2CCc3c(Cl)ccnc32)cc1.S.

What is the InChIKey of (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane?

The InChIKey is NXMNHKSYUWUCJO-FTBISJDPSA-N. The full InChI is InChI=1S/C25H24ClF2N5O5S.H2S/c1-32(18-3-5-19(38-2)6-4-18)24(34)22(13-15-11-16(27)14-17(28)12-15)30-25(35)31-39(36,37)33-10-8-20-21(26)7-9-29-23(20)33;/h3-7,9,11-12,14,22H,8,10,13H2,1-2H3,(H2,30,31,35);1H2/t22-;/m0./s1.

What are the key properties of (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane?

(2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane has a molecular weight of 614.10 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane is sourced from PubChem (CID 159913639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).