2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide

C18H27N5O3S — CID 95209044

IUPAC2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide
SMILESCOc1cc(C)ccc1S(=O)(=O)N[C@@H](c1nnc2n1CCNCC2)C(C)C
InChIInChI=1S/C18H27N5O3S/c1-12(2)17(18-21-20-16-7-8-19-9-10-23(16)18)22-27(24,25)15-6-5-13(3)11-14(15)26-4/h5-6,11-12,17,19,22H,7-10H2,1-4H3/t17-/m1/s1
InChIKeyATRSJYOOUMMHJT-QGZVFWFLSA-N
MW393.51 g/mol
LogP1.42
Rot. Bonds6

About 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide

2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide (PubChem CID 95209044) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide
PubChem CID95209044
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide
SMILESCOc1cc(C)ccc1S(=O)(=O)N[C@@H](c1nnc2n1CCNCC2)C(C)C
InChIInChI=1S/C18H27N5O3S/c1-12(2)17(18-21-20-16-7-8-19-9-10-23(16)18)22-27(24,25)15-6-5-13(3)11-14(15)26-4/h5-6,11-12,17,19,22H,7-10H2,1-4H3/t17-/m1/s1
InChIKeyATRSJYOOUMMHJT-QGZVFWFLSA-N
XLogP1.42
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide
CID 95197728
(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide
CID 56704343
4-methoxy-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzamide
CID 118759046
N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 42481624
N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45231069
N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45212831
N-[1-[7-[(2-hydroxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45167010
N-[(1R)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451721
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
CID 56717311
N-cyclopentyl-2-methoxy-4-methylbenzenesulfonamide
CID 172906018
(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine
CID 97150422
2-amino-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 95206693

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide (CID 95209044) is 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide is COc1cc(C)ccc1S(=O)(=O)N[C@@H](c1nnc2n1CCNCC2)C(C)C.
What is the InChIKey of 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide?
The InChIKey is ATRSJYOOUMMHJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-12(2)17(18-21-20-16-7-8-19-9-10-23(16)18)22-27(24,25)15-6-5-13(3)11-14(15)26-4/h5-6,11-12,17,19,22H,7-10H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide?
2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide has a molecular weight of 393.51 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 95209044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).