N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide

C20H29N3O4S — CID 74505865

IUPACN-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC3CC(=O)N(C(C)C)CCC3C2)cc1
InChIInChI=1S/C20H29N3O4S/c1-14(2)23-11-9-17-13-22(10-8-16(17)12-20(23)25)28(26,27)19-6-4-18(5-7-19)21-15(3)24/h4-7,14,16-17H,8-13H2,1-3H3,(H,21,24)
InChIKeySBAJAENYSFBVIY-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.30
Rot. Bonds4

About N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide

N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide (PubChem CID 74505865) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide
PubChem CID74505865
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC3CC(=O)N(C(C)C)CCC3C2)cc1
InChIInChI=1S/C20H29N3O4S/c1-14(2)23-11-9-17-13-22(10-8-16(17)12-20(23)25)28(26,27)19-6-4-18(5-7-19)21-15(3)24/h4-7,14,16-17H,8-13H2,1-3H3,(H,21,24)
InChIKeySBAJAENYSFBVIY-UHFFFAOYSA-N
XLogP2.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide
CID 26742799
N-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetamide
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N-[4-(4-bromo-3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
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CID 22273336
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
1-(4-acetamidophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 113002804
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
N-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
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N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide (CID 74505865) is N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC3CC(=O)N(C(C)C)CCC3C2)cc1.
What is the InChIKey of N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide?
The InChIKey is SBAJAENYSFBVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-14(2)23-11-9-17-13-22(10-8-16(17)12-20(23)25)28(26,27)19-6-4-18(5-7-19)21-15(3)24/h4-7,14,16-17H,8-13H2,1-3H3,(H,21,24).
What are the key properties of N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide?
N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide is sourced from PubChem (CID 74505865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).