1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C17H28N6O4S2 — CID 86266991

IUPAC1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C17H28N6O4S2/c1-13(2)23-15(4)17(14(3)19-23)29(26,27)22-8-6-7-21(9-10-22)28(24,25)16-11-18-20(5)12-16/h11-13H,6-10H2,1-5H3
InChIKeyCFZOQZYPVPXRKU-UHFFFAOYSA-N
MW444.58 g/mol
LogP0.90
Rot. Bonds5

About 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 86266991) has the molecular formula C17H28N6O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID86266991
Molecular FormulaC17H28N6O4S2
Molecular Weight444.58 g/mol
Exact Mass444.16
IUPAC Name1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C17H28N6O4S2/c1-13(2)23-15(4)17(14(3)19-23)29(26,27)22-8-6-7-21(9-10-22)28(24,25)16-11-18-20(5)12-16/h11-13H,6-10H2,1-5H3
InChIKeyCFZOQZYPVPXRKU-UHFFFAOYSA-N
XLogP0.90
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 29089488
N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-1H-pyrazole-4-sulfonamide
CID 29089517
N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1H-pyrazole-4-sulfonamide
CID 29089522
N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 44822173
1-ethyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 70712495
4-(1H-1,2,3-triazol-1-yl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 121151449
4-{[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]sulfonyl}-1,3-dimethyl-1H-pyrazole
CID 19587891
5-(Difluoromethyl)-1-[(1-ethyl-1H-pyrazol-4-YL)sulfonyl]-3-methyl-1H-pyrazole
CID 19588726
4-{[5-(Difluoromethyl)-3-methyl-1H-pyrazol-1-YL]sulfonyl}-1-ethyl-3-methyl-1H-pyrazole
CID 19588868
1-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 29089299
1-(difluoromethyl)-N-[(1-ethyl-1H-pyrazol-5-yl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 29089302
1-(difluoromethyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 29089772

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 86266991) is 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is CFZOQZYPVPXRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O4S2/c1-13(2)23-15(4)17(14(3)19-23)29(26,27)22-8-6-7-21(9-10-22)28(24,25)16-11-18-20(5)12-16/h11-13H,6-10H2,1-5H3.
What are the key properties of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 444.58 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 86266991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).