4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C17H25N3O4S3 — CID 121191755

IUPAC4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H25N3O4S3/c1-12(2)20-14(4)17(13(3)18-20)27(23,24)19-8-7-16(15-6-5-10-25-15)26(21,22)11-9-19/h5-6,10,12,16H,7-9,11H2,1-4H3
InChIKeyBLYMTQFLBYJVTP-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.69
Rot. Bonds4

About 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191755) has the molecular formula C17H25N3O4S3 and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191755
Molecular FormulaC17H25N3O4S3
Molecular Weight431.61 g/mol
Exact Mass431.10
IUPAC Name4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H25N3O4S3/c1-12(2)20-14(4)17(13(3)18-20)27(23,24)19-8-7-16(15-6-5-10-25-15)26(21,22)11-9-19/h5-6,10,12,16H,7-9,11H2,1-4H3
InChIKeyBLYMTQFLBYJVTP-UHFFFAOYSA-N
XLogP2.69
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191716
4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191730
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022458
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191726
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1-propan-2-ylpyrazole
CID 131934907

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191755) is 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is BLYMTQFLBYJVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S3/c1-12(2)20-14(4)17(13(3)18-20)27(23,24)19-8-7-16(15-6-5-10-25-15)26(21,22)11-9-19/h5-6,10,12,16H,7-9,11H2,1-4H3.
What are the key properties of 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 431.61 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).