N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C16H21N3O2S2 — CID 97002724

IUPACN-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCc1nc(C)c([C@H](C)NS(=O)(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C16H21N3O2S2/c1-11-16(22-13(3)17-11)12(2)18-23(20,21)19-9-8-14-6-4-5-7-15(14)10-19/h4-7,12,18H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyLBZOXLRPAACQOP-LBPRGKRZSA-N
MW351.50 g/mol
LogP2.71
Rot. Bonds4

About N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 97002724) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID97002724
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC NameN-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCc1nc(C)c([C@H](C)NS(=O)(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C16H21N3O2S2/c1-11-16(22-13(3)17-11)12(2)18-23(20,21)19-9-8-14-6-4-5-7-15(14)10-19/h4-7,12,18H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyLBZOXLRPAACQOP-LBPRGKRZSA-N
XLogP2.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 97002724) is N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is Cc1nc(C)c([C@H](C)NS(=O)(=O)N2CCc3ccccc3C2)s1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is LBZOXLRPAACQOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-11-16(22-13(3)17-11)12(2)18-23(20,21)19-9-8-14-6-4-5-7-15(14)10-19/h4-7,12,18H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 351.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 97002724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).