(2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C22H32N4O4S — CID 100880751

IUPAC(2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C22H32N4O4S/c1-15(22(28)24-12-10-16-2-7-19(8-3-16)31(23,29)30)25-13-11-20-17(14-25)4-9-21(27)26(20)18-5-6-18/h2-3,7-8,15,17-18,20H,4-6,9-14H2,1H3,(H,24,28)(H2,23,29,30)/t15-,17+,20-/m1/s1
InChIKeyDXZXBEFWPCTDPG-OXFYSEKESA-N
MW448.59 g/mol
LogP0.86
Rot. Bonds7

About (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

(2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 100880751) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID100880751
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name(2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C22H32N4O4S/c1-15(22(28)24-12-10-16-2-7-19(8-3-16)31(23,29)30)25-13-11-20-17(14-25)4-9-21(27)26(20)18-5-6-18/h2-3,7-8,15,17-18,20H,4-6,9-14H2,1H3,(H,24,28)(H2,23,29,30)/t15-,17+,20-/m1/s1
InChIKeyDXZXBEFWPCTDPG-OXFYSEKESA-N
XLogP0.86
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide with MolForge

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Related Compounds

(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
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(2R)-2-(4-phenylpiperazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 40715955
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 18778138
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
1-(2-methylpropyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 113182044
N-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-3-ylpyrrolidin-1-yl)propanamide
CID 47055897
(3S)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 9365277
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
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5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 155899837
2-(1-propan-2-ylpiperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 100880751) is (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1.
What is the InChIKey of (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is DXZXBEFWPCTDPG-OXFYSEKESA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-15(22(28)24-12-10-16-2-7-19(8-3-16)31(23,29)30)25-13-11-20-17(14-25)4-9-21(27)26(20)18-5-6-18/h2-3,7-8,15,17-18,20H,4-6,9-14H2,1H3,(H,24,28)(H2,23,29,30)/t15-,17+,20-/m1/s1.
What are the key properties of (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
(2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 448.59 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4aS,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 100880751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).