N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C26H25N5O4S — CID 3301792

IUPACN-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C26H25N5O4S/c1-35-23-12-4-19(5-13-23)25-18-27-29-31(25)22-10-8-21(9-11-22)28-26(32)20-6-14-24(15-7-20)36(33,34)30-16-2-3-17-30/h4-15,18H,2-3,16-17H2,1H3,(H,28,32)
InChIKeyWNOUMEQRFOKRCI-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.98
Rot. Bonds7

About N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3301792) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3301792
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC NameN-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C26H25N5O4S/c1-35-23-12-4-19(5-13-23)25-18-27-29-31(25)22-10-8-21(9-11-22)28-26(32)20-6-14-24(15-7-20)36(33,34)30-16-2-3-17-30/h4-15,18H,2-3,16-17H2,1H3,(H,28,32)
InChIKeyWNOUMEQRFOKRCI-UHFFFAOYSA-N
XLogP3.98
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3301792) is N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is WNOUMEQRFOKRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-35-23-12-4-19(5-13-23)25-18-27-29-31(25)22-10-8-21(9-11-22)28-26(32)20-6-14-24(15-7-20)36(33,34)30-16-2-3-17-30/h4-15,18H,2-3,16-17H2,1H3,(H,28,32).
What are the key properties of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 503.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3301792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).