N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide

C40H40N6O5S — CID 118256915

IUPACN,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C3CCCc4ncccc43)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40N6O5S/c1-49-31-18-12-28(13-19-31)25-45(26-29-14-20-32(50-2)21-15-29)52(47,48)38-11-5-8-36(34-7-4-10-37-35(34)9-6-24-41-37)39(38)40-42-43-44-46(40)27-30-16-22-33(51-3)23-17-30/h5-6,8-9,11-24,34H,4,7,10,25-27H2,1-3H3
InChIKeyNTQDCPDNAXWKPQ-UHFFFAOYSA-N
MW716.86 g/mol
LogP6.67
Rot. Bonds13

About N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide (PubChem CID 118256915) has the molecular formula C40H40N6O5S and a molecular weight of 716.86 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide
PubChem CID118256915
Molecular FormulaC40H40N6O5S
Molecular Weight716.86 g/mol
Exact Mass716.28
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C3CCCc4ncccc43)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40N6O5S/c1-49-31-18-12-28(13-19-31)25-45(26-29-14-20-32(50-2)21-15-29)52(47,48)38-11-5-8-36(34-7-4-10-37-35(34)9-6-24-41-37)39(38)40-42-43-44-46(40)27-30-16-22-33(51-3)23-17-30/h5-6,8-9,11-24,34H,4,7,10,25-27H2,1-3H3
InChIKeyNTQDCPDNAXWKPQ-UHFFFAOYSA-N
XLogP6.67
TPSA121.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide (CID 118256915) is N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C3CCCc4ncccc43)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide?
The InChIKey is NTQDCPDNAXWKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O5S/c1-49-31-18-12-28(13-19-31)25-45(26-29-14-20-32(50-2)21-15-29)52(47,48)38-11-5-8-36(34-7-4-10-37-35(34)9-6-24-41-37)39(38)40-42-43-44-46(40)27-30-16-22-33(51-3)23-17-30/h5-6,8-9,11-24,34H,4,7,10,25-27H2,1-3H3.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide has a molecular weight of 716.86 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(5,6,7,8-tetrahydroquinolin-5-yl)benzenesulfonamide is sourced from PubChem (CID 118256915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).