N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide

C25H24N4O4S2 — CID 70097160

IUPACN-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NC(C(=O)c1nc2ccc(NS(=O)(=O)Cc3ccccc3)cc2s1)c1ccc(CN)cc1
InChIInChI=1S/C25H24N4O4S2/c1-16(30)27-23(19-9-7-17(14-26)8-10-19)24(31)25-28-21-12-11-20(13-22(21)34-25)29-35(32,33)15-18-5-3-2-4-6-18/h2-13,23,29H,14-15,26H2,1H3,(H,27,30)
InChIKeyBJWOFAJCVGUJMU-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.76
Rot. Bonds9

About N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide

N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide (PubChem CID 70097160) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide
PubChem CID70097160
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC NameN-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NC(C(=O)c1nc2ccc(NS(=O)(=O)Cc3ccccc3)cc2s1)c1ccc(CN)cc1
InChIInChI=1S/C25H24N4O4S2/c1-16(30)27-23(19-9-7-17(14-26)8-10-19)24(31)25-28-21-12-11-20(13-22(21)34-25)29-35(32,33)15-18-5-3-2-4-6-18/h2-13,23,29H,14-15,26H2,1H3,(H,27,30)
InChIKeyBJWOFAJCVGUJMU-UHFFFAOYSA-N
XLogP3.76
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
CID 70095229
4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide
CID 70094363
N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
CID 70097145
2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide
CID 70097217
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70095685
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70096877
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
N-[4-(benzylsulfonylamino)phenyl]acetamide
CID 743927
N-[3-(1-aminoethyl)phenyl]-1-phenylmethanesulfonamide
CID 16794346
N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide
CID 50839837
1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839709
2-[4-(benzylsulfonylamino)phenyl]-2-hydroxyacetamide
CID 89464651

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide (CID 70097160) is N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide is CC(=O)NC(C(=O)c1nc2ccc(NS(=O)(=O)Cc3ccccc3)cc2s1)c1ccc(CN)cc1.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide?
The InChIKey is BJWOFAJCVGUJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-16(30)27-23(19-9-7-17(14-26)8-10-19)24(31)25-28-21-12-11-20(13-22(21)34-25)29-35(32,33)15-18-5-3-2-4-6-18/h2-13,23,29H,14-15,26H2,1H3,(H,27,30).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide?
N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide has a molecular weight of 508.63 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 70097160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).