1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane

C44H54Cl2N12O12S4 — CID 160894646

About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane (PubChem CID 160894646) has the molecular formula C44H54Cl2N12O12S4 and a molecular weight of 1142.16 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane.

Molecular Properties

• Compound Name: 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane
• PubChem CID: 160894646
• Molecular Formula: C44H54Cl2N12O12S4
• Molecular Weight: 1142.16 g/mol
• Exact Mass: 1140.22
• IUPAC Name: 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane
• SMILES: C.CC(C)(C)OC(=O)Nc1cc(Cn2c(C(=O)NS(C)(=O)=O)c(N3CCCNS3(=O)=O)c3cc(Cl)ccc32)ccn1.CS(=O)(=O)NC(=O)c1c(N2CCCNS2(=O)=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1
• InChI: InChI=1S/C24H29ClN6O7S2.C19H21ClN6O5S2.CH4/c1-24(2,3)38-23(33)28-19-12-15(8-10-26-19)14-30-18-7-6-16(25)13-17(18)20(21(30)22(32)29-39(4,34)35)31-11-5-9-27-40(31,36)37;1-32(28,29)24-19(27)18-17(26-8-2-6-23-33(26,30)31)14-10-13(20)3-4-15(14)25(18)11-12-5-7-22-16(21)9-12;/h6-8,10,12-13,27H,5,9,11,14H2,1-4H3,(H,29,32)(H,26,28,33);3-5,7,9-10,23H,2,6,8,11H2,1H3,(H2,21,22)(H,24,27);1H4
• InChIKey: SOSCEFOOFZKMEJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 325.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.16
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane?

The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane (CID 160894646) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane.

What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane?

The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane is C.CC(C)(C)OC(=O)Nc1cc(Cn2c(C(=O)NS(C)(=O)=O)c(N3CCCNS3(=O)=O)c3cc(Cl)ccc32)ccn1.CS(=O)(=O)NC(=O)c1c(N2CCCNS2(=O)=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1.

What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane?

The InChIKey is SOSCEFOOFZKMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O7S2.C19H21ClN6O5S2.CH4/c1-24(2,3)38-23(33)28-19-12-15(8-10-26-19)14-30-18-7-6-16(25)13-17(18)20(21(30)22(32)29-39(4,34)35)31-11-5-9-27-40(31,36)37;1-32(28,29)24-19(27)18-17(26-8-2-6-23-33(26,30)31)14-10-13(20)3-4-15(14)25(18)11-12-5-7-22-16(21)9-12;/h6-8,10,12-13,27H,5,9,11,14H2,1-4H3,(H,29,32)(H,26,28,33);3-5,7,9-10,23H,2,6,8,11H2,1H3,(H2,21,22)(H,24,27);1H4.

What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane?

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane has a molecular weight of 1142.16 g/mol, XLogP of 4.51, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane is sourced from PubChem (CID 160894646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).