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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Related Compounds

ethyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(2-oxo-2-prop-2-enoxyethoxy)thiophene-2-carboxylate
CID 68832917
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
CID 68837687
propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate
CID 91036296
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
CID 68832675
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
CID 68835103
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 68835361
propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate
CID 68836243
4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
CID 86600643
2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68837556
methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 87594756
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282

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).