N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide

C18H29N3O3S — CID 118765593

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NCCC(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C18H29N3O3S/c1-25(23,24)20-12-11-18(22)19-15-17(16-9-5-4-6-10-16)21-13-7-2-3-8-14-21/h4-6,9-10,17,20H,2-3,7-8,11-15H2,1H3,(H,19,22)
InChIKeyXGXJAFYAPRGOFD-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.66
Rot. Bonds8

About N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide

N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide (PubChem CID 118765593) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide
PubChem CID118765593
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NCCC(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C18H29N3O3S/c1-25(23,24)20-12-11-18(22)19-15-17(16-9-5-4-6-10-16)21-13-7-2-3-8-14-21/h4-6,9-10,17,20H,2-3,7-8,11-15H2,1H3,(H,19,22)
InChIKeyXGXJAFYAPRGOFD-UHFFFAOYSA-N
XLogP1.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
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N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 124846032
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(propan-2-ylamino)acetamide
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N-[3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 40898083
3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 42905295
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
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3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 8798720
1-methylsulfonyl-N-(2-phenyl-2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 110357434
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 74231388
4-(4-methoxyphenyl)-4-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide (CID 118765593) is N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide is CS(=O)(=O)NCCC(=O)NCC(c1ccccc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide?
The InChIKey is XGXJAFYAPRGOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-25(23,24)20-12-11-18(22)19-15-17(16-9-5-4-6-10-16)21-13-7-2-3-8-14-21/h4-6,9-10,17,20H,2-3,7-8,11-15H2,1H3,(H,19,22).
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide?
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide has a molecular weight of 367.52 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 118765593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).