1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane

C19H26N4O4S2 — CID 91629450

IUPAC1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cn1
InChIInChI=1S/C19H26N4O4S2/c1-21-15-19(14-20-21)29(26,27)23-10-4-9-22(11-12-23)28(24,25)18-8-7-16-5-2-3-6-17(16)13-18/h7-8,13-15H,2-6,9-12H2,1H3
InChIKeyIASZSDQHIWYHBS-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.38
Rot. Bonds4

About 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane

1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane (PubChem CID 91629450) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane
PubChem CID91629450
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cn1
InChIInChI=1S/C19H26N4O4S2/c1-21-15-19(14-20-21)29(26,27)23-10-4-9-22(11-12-23)28(24,25)18-8-7-16-5-2-3-6-17(16)13-18/h7-8,13-15H,2-6,9-12H2,1H3
InChIKeyIASZSDQHIWYHBS-UHFFFAOYSA-N
XLogP1.38
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-naphthalenesulfonamide
CID 1231757
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
CID 3277554
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(propan-2-yl)benzenesulfonamide
CID 22204129
1-(2-{4-[m-(Trifluoromethyl)phenylsulfonyl]-1,4-diazepan-1-yl}ethyl)pyrazole
CID 71790564
1-((2,5-difluorobenzyl)sulfonyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane
CID 86266986
3,5-Dimethyl-1-{2-[4-(5,6,7,8-tetrahydro-2-naphthylsulfonyl)-1,4-diazepan-1-yl]ethyl}pyrazole
CID 71790624
(E)-1-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4-((4-methylstyryl)sulfonyl)-1,4-diazepane
CID 86266983
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26545292
N-(1-ethylpyrazol-4-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 31913101
N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 97309001
N-[(1,3-Dimethyl-1H-pyrazol-4-YL)methyl]-N-methyl-2-naphthalenesulfonamide
CID 22771442
N-[(1,5-Dimethyl-1H-pyrazol-4-YL)methyl]-N-methyl-2-naphthalenesulfonamide
CID 22771478

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane (CID 91629450) is 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane is Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
The InChIKey is IASZSDQHIWYHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-21-15-19(14-20-21)29(26,27)23-10-4-9-22(11-12-23)28(24,25)18-8-7-16-5-2-3-6-17(16)13-18/h7-8,13-15H,2-6,9-12H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane has a molecular weight of 438.58 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 91629450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).