2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide

C32H26F3N5O5S2 — CID 146498884

IUPAC2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(S(=O)(=O)Cc3nn[nH]n3)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C32H26F3N5O5S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)47(43,44)40(19-26-15-16-29(45-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)46(41,42)20-30-36-38-39-37-30/h2-17H,18-20H2,1H3,(H,36,37,38,39)
InChIKeyOCSYYNMDCVFFBN-UHFFFAOYSA-N
MW681.72 g/mol
LogP6.31
Rot. Bonds10

About 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide

2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide (PubChem CID 146498884) has the molecular formula C32H26F3N5O5S2 and a molecular weight of 681.72 g/mol. Its IUPAC name is 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
PubChem CID146498884
Molecular FormulaC32H26F3N5O5S2
Molecular Weight681.72 g/mol
Exact Mass681.13
IUPAC Name2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(S(=O)(=O)Cc3nn[nH]n3)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C32H26F3N5O5S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)47(43,44)40(19-26-15-16-29(45-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)46(41,42)20-30-36-38-39-37-30/h2-17H,18-20H2,1H3,(H,36,37,38,39)
InChIKeyOCSYYNMDCVFFBN-UHFFFAOYSA-N
XLogP6.31
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide (CID 146498884) is 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide is Cc1ccc2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(S(=O)(=O)Cc3nn[nH]n3)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The InChIKey is OCSYYNMDCVFFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O5S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)47(43,44)40(19-26-15-16-29(45-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)46(41,42)20-30-36-38-39-37-30/h2-17H,18-20H2,1H3,(H,36,37,38,39).
What are the key properties of 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide has a molecular weight of 681.72 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[3-(2H-tetrazol-5-ylmethylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 146498884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).