4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide

C16H24N4O4S2 — CID 57391654

IUPAC4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(Cc2nnc(NC(C)C)s2)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C16H24N4O4S2/c1-10(2)17-16-19-18-15(25-16)8-11-7-12(23-5)13(24-6)9-14(11)26(21,22)20(3)4/h7,9-10H,8H2,1-6H3,(H,17,19)
InChIKeyJGNUGCVHDPGGOX-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.22
Rot. Bonds8

About 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide

4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide (PubChem CID 57391654) has the molecular formula C16H24N4O4S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
PubChem CID57391654
Molecular FormulaC16H24N4O4S2
Molecular Weight400.53 g/mol
Exact Mass400.12
IUPAC Name4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(Cc2nnc(NC(C)C)s2)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C16H24N4O4S2/c1-10(2)17-16-19-18-15(25-16)8-11-7-12(23-5)13(24-6)9-14(11)26(21,22)20(3)4/h7,9-10H,8H2,1-6H3,(H,17,19)
InChIKeyJGNUGCVHDPGGOX-UHFFFAOYSA-N
XLogP2.22
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
CID 1214318
4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 57397042
2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
CID 46177117
5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 46177208
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
CID 57395121
4,5-dimethoxy-N,N-dimethyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 57396889
4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 57396890
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
CID 57403869
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 17192255
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 5075814
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154188
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192731

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide (CID 57391654) is 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide is COc1cc(Cc2nnc(NC(C)C)s2)c(S(=O)(=O)N(C)C)cc1OC.
What is the InChIKey of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is JGNUGCVHDPGGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-10(2)17-16-19-18-15(25-16)8-11-7-12(23-5)13(24-6)9-14(11)26(21,22)20(3)4/h7,9-10H,8H2,1-6H3,(H,17,19).
What are the key properties of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 400.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 57391654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).