N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide

C17H25N3O3S2 — CID 167861592

IUPACN-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2ncc(C(C)O)s2)cccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O3S2/c1-11-13(18-10-16-19-9-14(24-16)12(2)21)7-6-8-15(11)25(22,23)20-17(3,4)5/h6-9,12,18,20-21H,10H2,1-5H3
InChIKeyYRPSLKIMSQLXOT-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.19
Rot. Bonds6

About N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide

N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide (PubChem CID 167861592) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide
PubChem CID167861592
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC NameN-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2ncc(C(C)O)s2)cccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O3S2/c1-11-13(18-10-16-19-9-14(24-16)12(2)21)7-6-8-15(11)25(22,23)20-17(3,4)5/h6-9,12,18,20-21H,10H2,1-5H3
InChIKeyYRPSLKIMSQLXOT-UHFFFAOYSA-N
XLogP3.19
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide (CID 167861592) is N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide is Cc1c(NCc2ncc(C(C)O)s2)cccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide?
The InChIKey is YRPSLKIMSQLXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-11-13(18-10-16-19-9-14(24-16)12(2)21)7-6-8-15(11)25(22,23)20-17(3,4)5/h6-9,12,18,20-21H,10H2,1-5H3.
What are the key properties of N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide?
N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide has a molecular weight of 383.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 167861592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).