3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide

C26H32N4O4S — CID 47078761

IUPAC3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1cccc(C(C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2cnn(C)c2)c1
InChIInChI=1S/C26H32N4O4S/c1-20(21-10-8-12-24(16-21)34-3)30(23-18-27-28(2)19-23)26(31)22-11-9-13-25(17-22)35(32,33)29-14-6-4-5-7-15-29/h8-13,16-20H,4-7,14-15H2,1-3H3
InChIKeyFUIJGSMZWYUAOU-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.40
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide

3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 47078761) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID47078761
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1cccc(C(C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2cnn(C)c2)c1
InChIInChI=1S/C26H32N4O4S/c1-20(21-10-8-12-24(16-21)34-3)30(23-18-27-28(2)19-23)26(31)22-11-9-13-25(17-22)35(32,33)29-14-6-4-5-7-15-29/h8-13,16-20H,4-7,14-15H2,1-3H3
InChIKeyFUIJGSMZWYUAOU-UHFFFAOYSA-N
XLogP4.40
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclobutyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)acetamide
CID 95968165
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
(3-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 55905760
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 25350857
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
3-(azepan-1-ylsulfonyl)-N-(1-pyridin-3-ylethyl)benzamide
CID 51193124
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
N-(2-chloro-4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 60597425

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide (CID 47078761) is 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide is COc1cccc(C(C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2cnn(C)c2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is FUIJGSMZWYUAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-20(21-10-8-12-24(16-21)34-3)30(23-18-27-28(2)19-23)26(31)22-11-9-13-25(17-22)35(32,33)29-14-6-4-5-7-15-29/h8-13,16-20H,4-7,14-15H2,1-3H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide?
3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 496.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 47078761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).