1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C17H24N4O5S2 — CID 86266977

IUPAC1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C17H24N4O5S2/c1-14-5-6-16(26-3)17(11-14)28(24,25)21-8-4-7-20(9-10-21)27(22,23)15-12-18-19(2)13-15/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyPSTPHRBPCCKRTN-UHFFFAOYSA-N
MW428.54 g/mol
LogP0.82
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 86266977) has the molecular formula C17H24N4O5S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID86266977
Molecular FormulaC17H24N4O5S2
Molecular Weight428.54 g/mol
Exact Mass428.12
IUPAC Name1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C17H24N4O5S2/c1-14-5-6-16(26-3)17(11-14)28(24,25)21-8-4-7-20(9-10-21)27(22,23)15-12-18-19(2)13-15/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyPSTPHRBPCCKRTN-UHFFFAOYSA-N
XLogP0.82
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N-(4-methoxybenzyl)-1H-pyrazole-4-sulfonamide
CID 6470938
N,1-dimethyl-N-[2-(4-methylphenoxy)ethyl]pyrazole-4-sulfonamide
CID 45822307
1-((4-ethoxy-3-fluorophenyl)sulfonyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane
CID 86266987
1-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4-((2-phenoxyethyl)sulfonyl)-1,4-diazepane
CID 91629452
1-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propylmethanesulfonamide
CID 56792283
1-(5-Fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
CID 71790556
(2S)-1-(2-methoxy-5-methylphenyl)sulfonyl-2-(1-methylpyrazol-3-yl)azepane
CID 92418411
2-methoxy-N,5-dimethyl-N-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 99843664
(2S)-1-(2-methoxy-5-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine
CID 164637277
1-{[1-(difluoromethyl)-1H-pyrazol-4-yl]sulfonyl}-4-(4-methoxybenzyl)piperazine
CID 19614845
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31076609
N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 47812981

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 86266977) is 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is COc1ccc(C)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is PSTPHRBPCCKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S2/c1-14-5-6-16(26-3)17(11-14)28(24,25)21-8-4-7-20(9-10-21)27(22,23)15-12-18-19(2)13-15/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 428.54 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 86266977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).