(2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide

C17H22N4O4S — CID 9343826

IUPAC(2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)N1
InChIInChI=1S/C17H22N4O4S/c22-16-10-9-14(20-16)17(23)19-12-5-7-13(8-6-12)26(24,25)21-15-4-2-1-3-11-18-15/h5-8,14H,1-4,9-11H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyWRVVGEFTQVSPGV-AWEZNQCLSA-N
MW378.45 g/mol
LogP1.15
Rot. Bonds4

About (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide

(2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 9343826) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID9343826
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)N1
InChIInChI=1S/C17H22N4O4S/c22-16-10-9-14(20-16)17(23)19-12-5-7-13(8-6-12)26(24,25)21-15-4-2-1-3-11-18-15/h5-8,14H,1-4,9-11H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyWRVVGEFTQVSPGV-AWEZNQCLSA-N
XLogP1.15
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide (CID 9343826) is (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)N1.
What is the InChIKey of (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WRVVGEFTQVSPGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O4S/c22-16-10-9-14(20-16)17(23)19-12-5-7-13(8-6-12)26(24,25)21-15-4-2-1-3-11-18-15/h5-8,14H,1-4,9-11H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
(2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 9343826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).