propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate

C28H31BrN6O5S2 — CID 68836243

IUPACpropan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate
SMILESCC(C)OC(=O)COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIInChI=1S/C28H31BrN6O5S2/c1-18(2)40-23(36)16-39-25-24(29)26(41-27(25)28-31-33-34-32-28)20-9-6-10-22(15-20)30-21-11-13-35(14-12-21)42(37,38)17-19-7-4-3-5-8-19/h3-10,15,18,21,30H,11-14,16-17H2,1-2H3,(H,31,32,33,34)
InChIKeySUDFTOZEKYHYMN-UHFFFAOYSA-N
MW675.63 g/mol
LogP5.09
Rot. Bonds11

About propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate

propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate (PubChem CID 68836243) has the molecular formula C28H31BrN6O5S2 and a molecular weight of 675.63 g/mol. Its IUPAC name is propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate
PubChem CID68836243
Molecular FormulaC28H31BrN6O5S2
Molecular Weight675.63 g/mol
Exact Mass674.10
IUPAC Namepropan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate
SMILESCC(C)OC(=O)COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIInChI=1S/C28H31BrN6O5S2/c1-18(2)40-23(36)16-39-25-24(29)26(41-27(25)28-31-33-34-32-28)20-9-6-10-22(15-20)30-21-11-13-35(14-12-21)42(37,38)17-19-7-4-3-5-8-19/h3-10,15,18,21,30H,11-14,16-17H2,1-2H3,(H,31,32,33,34)
InChIKeySUDFTOZEKYHYMN-UHFFFAOYSA-N
XLogP5.09
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.63
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

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]-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]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 68835361
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
CID 68835103
propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate
CID 91036296
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
methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834879
benzyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromothiophene-2-carboxylate
CID 173205374
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2,3-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833413
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
CID 68837687
4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
CID 86600643

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate?
The IUPAC name of 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) is propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate.
What is the SMILES notation for propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate?
The canonical SMILES for propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate is CC(C)OC(=O)COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate?
The InChIKey is SUDFTOZEKYHYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN6O5S2/c1-18(2)40-23(36)16-39-25-24(29)26(41-27(25)28-31-33-34-32-28)20-9-6-10-22(15-20)30-21-11-13-35(14-12-21)42(37,38)17-19-7-4-3-5-8-19/h3-10,15,18,21,30H,11-14,16-17H2,1-2H3,(H,31,32,33,34).
What are the key properties of propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate?
propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate has a molecular weight of 675.63 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxyacetate is sourced from PubChem (CID 68836243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).