N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C18H24N4O3S2 — CID 86884047

IUPACN-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3cscn3)CC2)cc1
InChIInChI=1S/C18H24N4O3S2/c1-2-20-27(24,25)17-6-4-15(5-7-17)18(23)22-9-3-8-21(10-11-22)12-16-13-26-14-19-16/h4-7,13-14,20H,2-3,8-12H2,1H3
InChIKeyADDFKJWQSIJCEF-UHFFFAOYSA-N
MW408.55 g/mol
LogP1.79
Rot. Bonds6

About N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 86884047) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID86884047
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3cscn3)CC2)cc1
InChIInChI=1S/C18H24N4O3S2/c1-2-20-27(24,25)17-6-4-15(5-7-17)18(23)22-9-3-8-21(10-11-22)12-16-13-26-14-19-16/h4-7,13-14,20H,2-3,8-12H2,1H3
InChIKeyADDFKJWQSIJCEF-UHFFFAOYSA-N
XLogP1.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylphenyl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 47025132
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
(6-methoxy-3-pyridinyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56824064
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
N-ethyl-4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 32771990
N-ethyl-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 56534024
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134010113
3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
CID 146143211
N-(2-methylpropyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109058905
3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
CID 138994772
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24517179

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 86884047) is N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3cscn3)CC2)cc1.
What is the InChIKey of N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is ADDFKJWQSIJCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-2-20-27(24,25)17-6-4-15(5-7-17)18(23)22-9-3-8-21(10-11-22)12-16-13-26-14-19-16/h4-7,13-14,20H,2-3,8-12H2,1H3.
What are the key properties of N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 408.55 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 86884047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).