3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

C24H29N5O4S — CID 4797664

IUPAC3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C24H29N5O4S/c1-2-33-20-10-12-21(13-11-20)34(31,32)25-15-14-23(30)26-19-8-6-7-18(17-19)24-28-27-22-9-4-3-5-16-29(22)24/h6-8,10-13,17,25H,2-5,9,14-16H2,1H3,(H,26,30)
InChIKeyHNRCNULLUOEKMC-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.38
Rot. Bonds9

About 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 4797664) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID4797664
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C24H29N5O4S/c1-2-33-20-10-12-21(13-11-20)34(31,32)25-15-14-23(30)26-19-8-6-7-18(17-19)24-28-27-22-9-4-3-5-16-29(22)24/h6-8,10-13,17,25H,2-5,9,14-16H2,1H3,(H,26,30)
InChIKeyHNRCNULLUOEKMC-UHFFFAOYSA-N
XLogP3.38
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 4797664) is 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is HNRCNULLUOEKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-2-33-20-10-12-21(13-11-20)34(31,32)25-15-14-23(30)26-19-8-6-7-18(17-19)24-28-27-22-9-4-3-5-16-29(22)24/h6-8,10-13,17,25H,2-5,9,14-16H2,1H3,(H,26,30).
What are the key properties of 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 483.59 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 4797664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).