4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C19H22ClN3O4S2 — CID 2359865

IUPAC4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESC[C@H]1CCc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)sc2C1
InChIInChI=1S/C19H22ClN3O4S2/c1-12-2-5-15-16(10-12)28-19(21-15)22-18(24)13-3-4-14(20)17(11-13)29(25,26)23-6-8-27-9-7-23/h3-4,11-12H,2,5-10H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyFQFPZTQSHZHWOV-LBPRGKRZSA-N
MW455.99 g/mol
LogP3.19
Rot. Bonds4

About 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide

4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2359865) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2359865
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC Name4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESC[C@H]1CCc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)sc2C1
InChIInChI=1S/C19H22ClN3O4S2/c1-12-2-5-15-16(10-12)28-19(21-15)22-18(24)13-3-4-14(20)17(11-13)29(25,26)23-6-8-27-9-7-23/h3-4,11-12H,2,5-10H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyFQFPZTQSHZHWOV-LBPRGKRZSA-N
XLogP3.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 2359865) is 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide is C[C@H]1CCc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)sc2C1.
What is the InChIKey of 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is FQFPZTQSHZHWOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c1-12-2-5-15-16(10-12)28-19(21-15)22-18(24)13-3-4-14(20)17(11-13)29(25,26)23-6-8-27-9-7-23/h3-4,11-12H,2,5-10H2,1H3,(H,21,22,24)/t12-/m0/s1.
What are the key properties of 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 455.99 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2359865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).