N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide

C16H20ClN3O4S2 — CID 17016014

IUPACN-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O4S2/c1-11-16(12(2)20(19-11)14-7-8-25(21,22)10-14)26(23,24)18-9-13-5-3-4-6-15(13)17/h3-6,14,18H,7-10H2,1-2H3
InChIKeyZTYSAYNFLDKSSN-UHFFFAOYSA-N
MW417.94 g/mol
LogP1.99
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide

N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 17016014) has the molecular formula C16H20ClN3O4S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID17016014
Molecular FormulaC16H20ClN3O4S2
Molecular Weight417.94 g/mol
Exact Mass417.06
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O4S2/c1-11-16(12(2)20(19-11)14-7-8-25(21,22)10-14)26(23,24)18-9-13-5-3-4-6-15(13)17/h3-6,14,18H,7-10H2,1-2H3
InChIKeyZTYSAYNFLDKSSN-UHFFFAOYSA-N
XLogP1.99
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 29269707
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 29269523
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 42478028
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 94659124
N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 97004040
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 90508272

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide (CID 17016014) is N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is ZTYSAYNFLDKSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4S2/c1-11-16(12(2)20(19-11)14-7-8-25(21,22)10-14)26(23,24)18-9-13-5-3-4-6-15(13)17/h3-6,14,18H,7-10H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide?
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 417.94 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 17016014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).