N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

C23H27ClF2N4O3S2 — CID 24892575

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C23H26F2N4O3S2.ClH/c1-27(2)10-5-13-29(23-26-21-19(25)14-17(24)15-20(21)33-23)22(30)16-6-8-18(9-7-16)34(31,32)28-11-3-4-12-28;/h6-9,14-15H,3-5,10-13H2,1-2H3;1H
InChIKeyWBSCMKNKUVOPTB-UHFFFAOYSA-N
MW545.08 g/mol
LogP4.38
Rot. Bonds8

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 24892575) has the molecular formula C23H27ClF2N4O3S2 and a molecular weight of 545.08 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID24892575
Molecular FormulaC23H27ClF2N4O3S2
Molecular Weight545.08 g/mol
Exact Mass544.12
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C23H26F2N4O3S2.ClH/c1-27(2)10-5-13-29(23-26-21-19(25)14-17(24)15-20(21)33-23)22(30)16-6-8-18(9-7-16)34(31,32)28-11-3-4-12-28;/h6-9,14-15H,3-5,10-13H2,1-2H3;1H
InChIKeyWBSCMKNKUVOPTB-UHFFFAOYSA-N
XLogP4.38
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.08
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (CID 24892575) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is WBSCMKNKUVOPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3S2.ClH/c1-27(2)10-5-13-29(23-26-21-19(25)14-17(24)15-20(21)33-23)22(30)16-6-8-18(9-7-16)34(31,32)28-11-3-4-12-28;/h6-9,14-15H,3-5,10-13H2,1-2H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 545.08 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 24892575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).