3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide

C18H27N3O3S — CID 95719377

IUPAC3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@H]2CCN(S(=O)(=O)N3CCCCCC3)C2)c1
InChIInChI=1S/C18H27N3O3S/c19-18(22)17-7-5-6-15(13-17)12-16-8-11-21(14-16)25(23,24)20-9-3-1-2-4-10-20/h5-7,13,16H,1-4,8-12,14H2,(H2,19,22)/t16-/m1/s1
InChIKeyPBCPSQAKHDBIJQ-MRXNPFEDSA-N
MW365.50 g/mol
LogP1.77
Rot. Bonds5

About 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide

3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 95719377) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID95719377
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@H]2CCN(S(=O)(=O)N3CCCCCC3)C2)c1
InChIInChI=1S/C18H27N3O3S/c19-18(22)17-7-5-6-15(13-17)12-16-8-11-21(14-16)25(23,24)20-9-3-1-2-4-10-20/h5-7,13,16H,1-4,8-12,14H2,(H2,19,22)/t16-/m1/s1
InChIKeyPBCPSQAKHDBIJQ-MRXNPFEDSA-N
XLogP1.77
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
CID 56886483
3-[[(3S)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95710589
3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699
3-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 97134086
3-[[(3R)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl]benzamide
CID 95724298
3-[[(3R)-1-[2-[cyclopentyl(methyl)amino]acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95728061
3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide
CID 72851048
3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 56912426
3-[[1-[3-[ethyl(methyl)amino]propanoyl]pyrrolidin-3-yl]methyl]benzamide
CID 86283537
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 75431046

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide (CID 95719377) is 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide is NC(=O)c1cccc(C[C@H]2CCN(S(=O)(=O)N3CCCCCC3)C2)c1.
What is the InChIKey of 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is PBCPSQAKHDBIJQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O3S/c19-18(22)17-7-5-6-15(13-17)12-16-8-11-21(14-16)25(23,24)20-9-3-1-2-4-10-20/h5-7,13,16H,1-4,8-12,14H2,(H2,19,22)/t16-/m1/s1.
What are the key properties of 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide?
3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 365.50 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 95719377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).