N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide

C21H27N5O3S2 — CID 163636038

IUPACN-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide
SMILESCOc1ccc(-c2nn(C(C)CCC(C)NS(=O)(=O)C3CC3)nc2-c2nccs2)cc1
InChIInChI=1S/C21H27N5O3S2/c1-14(25-31(27,28)18-10-11-18)4-5-15(2)26-23-19(16-6-8-17(29-3)9-7-16)20(24-26)21-22-12-13-30-21/h6-9,12-15,18,25H,4-5,10-11H2,1-3H3
InChIKeyIAEGHPVHCFDWJA-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.89
Rot. Bonds10

About N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide

N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide (PubChem CID 163636038) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide
PubChem CID163636038
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC NameN-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide
SMILESCOc1ccc(-c2nn(C(C)CCC(C)NS(=O)(=O)C3CC3)nc2-c2nccs2)cc1
InChIInChI=1S/C21H27N5O3S2/c1-14(25-31(27,28)18-10-11-18)4-5-15(2)26-23-19(16-6-8-17(29-3)9-7-16)20(24-26)21-22-12-13-30-21/h6-9,12-15,18,25H,4-5,10-11H2,1-3H3
InChIKeyIAEGHPVHCFDWJA-UHFFFAOYSA-N
XLogP3.89
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide?
The IUPAC name of N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide (CID 163636038) is N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide is COc1ccc(-c2nn(C(C)CCC(C)NS(=O)(=O)C3CC3)nc2-c2nccs2)cc1.
What is the InChIKey of N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide?
The InChIKey is IAEGHPVHCFDWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-14(25-31(27,28)18-10-11-18)4-5-15(2)26-23-19(16-6-8-17(29-3)9-7-16)20(24-26)21-22-12-13-30-21/h6-9,12-15,18,25H,4-5,10-11H2,1-3H3.
What are the key properties of N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide?
N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide has a molecular weight of 461.61 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]hexan-2-yl]cyclopropanesulfonamide is sourced from PubChem (CID 163636038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).