benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate

C30H29BrN2O4S2 — CID 173205374

IUPACbenzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)s1
InChIInChI=1S/C30H29BrN2O4S2/c31-27-19-28(30(34)37-20-22-8-3-1-4-9-22)38-29(27)24-12-7-13-26(18-24)32-25-14-16-33(17-15-25)39(35,36)21-23-10-5-2-6-11-23/h1-13,18-19,25,32H,14-17,20-21H2
InChIKeyDJOQKBIKDATHDL-UHFFFAOYSA-N
MW625.61 g/mol
LogP6.94
Rot. Bonds9

About benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate

benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate (PubChem CID 173205374) has the molecular formula C30H29BrN2O4S2 and a molecular weight of 625.61 g/mol. Its IUPAC name is benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate
PubChem CID173205374
Molecular FormulaC30H29BrN2O4S2
Molecular Weight625.61 g/mol
Exact Mass624.08
IUPAC Namebenzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)s1
InChIInChI=1S/C30H29BrN2O4S2/c31-27-19-28(30(34)37-20-22-8-3-1-4-9-22)38-29(27)24-12-7-13-26(18-24)32-25-14-16-33(17-15-25)39(35,36)21-23-10-5-2-6-11-23/h1-13,18-19,25,32H,14-17,20-21H2
InChIKeyDJOQKBIKDATHDL-UHFFFAOYSA-N
XLogP6.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate?
The IUPAC name of benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate (CID 173205374) is benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate.
What is the SMILES notation for benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate?
The canonical SMILES for benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate is O=C(OCc1ccccc1)c1cc(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)s1.
What is the InChIKey of benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate?
The InChIKey is DJOQKBIKDATHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O4S2/c31-27-19-28(30(34)37-20-22-8-3-1-4-9-22)38-29(27)24-12-7-13-26(18-24)32-25-14-16-33(17-15-25)39(35,36)21-23-10-5-2-6-11-23/h1-13,18-19,25,32H,14-17,20-21H2.
What are the key properties of benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate?
benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate has a molecular weight of 625.61 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate is sourced from PubChem (CID 173205374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).