N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide

C34H31ClN4O7S2 — CID 19611562

IUPACN-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide
SMILESNC(=O)CNC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(OCc2nc3ccccc3s2)c1
InChIInChI=1S/C34H31ClN4O7S2/c35-24-11-13-26(14-12-24)48(43,44)16-4-5-22-10-15-29(46-20-32(41)37-19-31(36)40)28(17-22)39-34(42)23-6-3-7-25(18-23)45-21-33-38-27-8-1-2-9-30(27)47-33/h1-3,6-15,17-18H,4-5,16,19-21H2,(H2,36,40)(H,37,41)(H,39,42)
InChIKeyGQDWCVXWIUBBJQ-UHFFFAOYSA-N
MW707.23 g/mol
LogP5.17
Rot. Bonds15

About N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide

N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide (PubChem CID 19611562) has the molecular formula C34H31ClN4O7S2 and a molecular weight of 707.23 g/mol. Its IUPAC name is N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide
PubChem CID19611562
Molecular FormulaC34H31ClN4O7S2
Molecular Weight707.23 g/mol
Exact Mass706.13
IUPAC NameN-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide
SMILESNC(=O)CNC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(OCc2nc3ccccc3s2)c1
InChIInChI=1S/C34H31ClN4O7S2/c35-24-11-13-26(14-12-24)48(43,44)16-4-5-22-10-15-29(46-20-32(41)37-19-31(36)40)28(17-22)39-34(42)23-6-3-7-25(18-23)45-21-33-38-27-8-1-2-9-30(27)47-33/h1-3,6-15,17-18H,4-5,16,19-21H2,(H2,36,40)(H,37,41)(H,39,42)
InChIKeyGQDWCVXWIUBBJQ-UHFFFAOYSA-N
XLogP5.17
TPSA166.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide?
The IUPAC name of N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide (CID 19611562) is N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide?
The canonical SMILES for N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide is NC(=O)CNC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(OCc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide?
The InChIKey is GQDWCVXWIUBBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O7S2/c35-24-11-13-26(14-12-24)48(43,44)16-4-5-22-10-15-29(46-20-32(41)37-19-31(36)40)28(17-22)39-34(42)23-6-3-7-25(18-23)45-21-33-38-27-8-1-2-9-30(27)47-33/h1-3,6-15,17-18H,4-5,16,19-21H2,(H2,36,40)(H,37,41)(H,39,42).
What are the key properties of N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide?
N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide has a molecular weight of 707.23 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide is sourced from PubChem (CID 19611562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).