N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide

C20H22FN3O3S2 — CID 31734194

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S2/c1-23(14-19-22-17-6-3-4-7-18(17)28-19)20(25)8-5-13-24(2)29(26,27)16-11-9-15(21)10-12-16/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3
InChIKeyBXSXAKKITXYEQD-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.49
Rot. Bonds8

About N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide

N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide (PubChem CID 31734194) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
PubChem CID31734194
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S2/c1-23(14-19-22-17-6-3-4-7-18(17)28-19)20(25)8-5-13-24(2)29(26,27)16-11-9-15(21)10-12-16/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3
InChIKeyBXSXAKKITXYEQD-UHFFFAOYSA-N
XLogP3.49
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 24549977
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)butanamide
CID 51188184
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
CID 24549974
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
N-(1,3-benzothiazol-2-ylmethyl)-4-(2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 9393075
N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 9189865
N-ethyl-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-phenylbutanamide
CID 55363261
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 9189911
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide (CID 31734194) is N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide is CN(Cc1nc2ccccc2s1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The InChIKey is BXSXAKKITXYEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-23(14-19-22-17-6-3-4-7-18(17)28-19)20(25)8-5-13-24(2)29(26,27)16-11-9-15(21)10-12-16/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide has a molecular weight of 435.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide is sourced from PubChem (CID 31734194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).