N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide

C23H29N5O8S2 — CID 90105304

IUPACN-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide
SMILESCOc1c(C(=O)Nc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cn2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
InChIInChI=1S/C23H29N5O8S2/c1-23(2,3)17-12-15(27-10-9-19(29)26-22(27)31)11-16(20(17)36-4)21(30)25-18-8-7-14(13-24-18)28(37(5,32)33)38(6,34)35/h7-8,11-13H,9-10H2,1-6H3,(H,24,25,30)(H,26,29,31)
InChIKeySDARNSABVHIUOI-UHFFFAOYSA-N
MW567.65 g/mol
LogP1.81
Rot. Bonds7

About N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide

N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide (PubChem CID 90105304) has the molecular formula C23H29N5O8S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide
PubChem CID90105304
Molecular FormulaC23H29N5O8S2
Molecular Weight567.65 g/mol
Exact Mass567.15
IUPAC NameN-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide
SMILESCOc1c(C(=O)Nc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cn2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
InChIInChI=1S/C23H29N5O8S2/c1-23(2,3)17-12-15(27-10-9-19(29)26-22(27)31)11-16(20(17)36-4)21(30)25-18-8-7-14(13-24-18)28(37(5,32)33)38(6,34)35/h7-8,11-13H,9-10H2,1-6H3,(H,24,25,30)(H,26,29,31)
InChIKeySDARNSABVHIUOI-UHFFFAOYSA-N
XLogP1.81
TPSA172.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide?
The IUPAC name of N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide (CID 90105304) is N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide.
What is the SMILES notation for N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide?
The canonical SMILES for N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide is COc1c(C(=O)Nc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cn2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C.
What is the InChIKey of N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide?
The InChIKey is SDARNSABVHIUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O8S2/c1-23(2,3)17-12-15(27-10-9-19(29)26-22(27)31)11-16(20(17)36-4)21(30)25-18-8-7-14(13-24-18)28(37(5,32)33)38(6,34)35/h7-8,11-13H,9-10H2,1-6H3,(H,24,25,30)(H,26,29,31).
What are the key properties of N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide?
N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide has a molecular weight of 567.65 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide is sourced from PubChem (CID 90105304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).