3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide

C18H27N3O5S — CID 18145727

IUPAC3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCNC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H27N3O5S/c1-3-19-17(22)13-20-18(23)14-8-9-15(26-2)16(12-14)27(24,25)21-10-6-4-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyUSHABJMVRVPNSI-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.13
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide

3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide (PubChem CID 18145727) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
PubChem CID18145727
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCNC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H27N3O5S/c1-3-19-17(22)13-20-18(23)14-8-9-15(26-2)16(12-14)27(24,25)21-10-6-4-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyUSHABJMVRVPNSI-UHFFFAOYSA-N
XLogP1.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
CID 56536517
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CID 33100558
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
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N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
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CID 26880737
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17492372
4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261543
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55660270
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 35121300

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide (CID 18145727) is 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide is CCNC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is USHABJMVRVPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-19-17(22)13-20-18(23)14-8-9-15(26-2)16(12-14)27(24,25)21-10-6-4-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide?
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 397.50 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 18145727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).