N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

C28H38ClN3O5S — CID 129457520

About N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (PubChem CID 129457520) has the molecular formula C28H38ClN3O5S and a molecular weight of 564.15 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• PubChem CID: 129457520
• Molecular Formula: C28H38ClN3O5S
• Molecular Weight: 564.15 g/mol
• Exact Mass: 563.22
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2CCC[C@]3(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)CO3)cc1Cl
• InChI: InChI=1S/C28H38ClN3O5S/c1-20(2)14-23-17-37-28(19-32(23)38(34,35)24-9-6-21(3)7-10-24)12-5-13-31(18-28)16-27(33)30-22-8-11-26(36-4)25(29)15-22/h6-11,15,20,23H,5,12-14,16-19H2,1-4H3,(H,30,33)/t23-,28-/m0/s1
• InChIKey: PUKBTAQVGFIPFC-FIPFOOKPSA-N
• XLogP: 4.57
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.15
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (CID 129457520) is N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is COc1ccc(NC(=O)CN2CCC[C@]3(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)CO3)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The InChIKey is PUKBTAQVGFIPFC-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H38ClN3O5S/c1-20(2)14-23-17-37-28(19-32(23)38(34,35)24-9-6-21(3)7-10-24)12-5-13-31(18-28)16-27(33)30-22-8-11-26(36-4)25(29)15-22/h6-11,15,20,23H,5,12-14,16-19H2,1-4H3,(H,30,33)/t23-,28-/m0/s1.

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide has a molecular weight of 564.15 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is sourced from PubChem (CID 129457520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).