N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide

C19H20ClN3O3S2 — CID 71850796

IUPACN-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(NCC1CN(Cc2ccccc2)CCO1)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C19H20ClN3O3S2/c20-19-22-17-7-6-16(10-18(17)27-19)28(24,25)21-11-15-13-23(8-9-26-15)12-14-4-2-1-3-5-14/h1-7,10,15,21H,8-9,11-13H2
InChIKeyKYSHFVBVJDSIKV-UHFFFAOYSA-N
MW437.97 g/mol
LogP3.13
Rot. Bonds6

About N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide

N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide (PubChem CID 71850796) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
PubChem CID71850796
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC NameN-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(NCC1CN(Cc2ccccc2)CCO1)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C19H20ClN3O3S2/c20-19-22-17-7-6-16(10-18(17)27-19)28(24,25)21-11-15-13-23(8-9-26-15)12-14-4-2-1-3-5-14/h1-7,10,15,21H,8-9,11-13H2
InChIKeyKYSHFVBVJDSIKV-UHFFFAOYSA-N
XLogP3.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-benzylmorpholin-2-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 18144535
N-[(4-benzylmorpholin-2-yl)methyl]-4-propylbenzenesulfonamide
CID 18144537
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 33487347
N-[(4-benzylmorpholin-2-yl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55526641
N-[(4-benzylmorpholin-2-yl)methyl]-3,4-dihydronaphthalene-2-sulfonamide
CID 18156495
N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 43044118
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 25495540
1-(4-benzylmorpholin-2-yl)-N-iodomethanamine
CID 163437962
2-(benzimidazol-1-yl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]ethanesulfonamide
CID 33487644
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 27809540
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide (CID 71850796) is N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide is O=S(=O)(NCC1CN(Cc2ccccc2)CCO1)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
The InChIKey is KYSHFVBVJDSIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c20-19-22-17-7-6-16(10-18(17)27-19)28(24,25)21-11-15-13-23(8-9-26-15)12-14-4-2-1-3-5-14/h1-7,10,15,21H,8-9,11-13H2.
What are the key properties of N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide has a molecular weight of 437.97 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 71850796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).