N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide

C28H34BrN3O3S — CID 44608037

IUPACN-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide
SMILESCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIInChI=1S/C28H34BrN3O3S/c1-4-22-9-15-27(16-10-22)36(34,35)31-19-23-5-11-25(12-6-23)28(33)30-17-18-32(21(2)3)20-24-7-13-26(29)14-8-24/h5-16,21,31H,4,17-20H2,1-3H3,(H,30,33)
InChIKeySOIUUQHALQGWPY-UHFFFAOYSA-N
MW572.57 g/mol
LogP5.13
Rot. Bonds12

About N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide

N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 44608037) has the molecular formula C28H34BrN3O3S and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide
PubChem CID44608037
Molecular FormulaC28H34BrN3O3S
Molecular Weight572.57 g/mol
Exact Mass571.15
IUPAC NameN-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide
SMILESCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIInChI=1S/C28H34BrN3O3S/c1-4-22-9-15-27(16-10-22)36(34,35)31-19-23-5-11-25(12-6-23)28(33)30-17-18-32(21(2)3)20-24-7-13-26(29)14-8-24/h5-16,21,31H,4,17-20H2,1-3H3,(H,30,33)
InChIKeySOIUUQHALQGWPY-UHFFFAOYSA-N
XLogP5.13
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide (CID 44608037) is N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide is CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1.
What is the InChIKey of N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is SOIUUQHALQGWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O3S/c1-4-22-9-15-27(16-10-22)36(34,35)31-19-23-5-11-25(12-6-23)28(33)30-17-18-32(21(2)3)20-24-7-13-26(29)14-8-24/h5-16,21,31H,4,17-20H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide?
N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 572.57 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl-propan-2-ylamino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 44608037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).