3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide

C21H31N3O4S — CID 175644647

IUPAC3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide
SMILESCN1C[C@@H](NC(=O)CCS(=O)(=O)c2ccccc2)CC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C21H31N3O4S/c1-23-15-17(21(26)24-12-5-6-13-24)9-10-18(16-23)22-20(25)11-14-29(27,28)19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyDYAJQUXGNAECQE-MSOLQXFVSA-N
MW421.56 g/mol
LogP1.30
Rot. Bonds6

About 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide

3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide (PubChem CID 175644647) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide
PubChem CID175644647
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide
SMILESCN1C[C@@H](NC(=O)CCS(=O)(=O)c2ccccc2)CC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C21H31N3O4S/c1-23-15-17(21(26)24-12-5-6-13-24)9-10-18(16-23)22-20(25)11-14-29(27,28)19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyDYAJQUXGNAECQE-MSOLQXFVSA-N
XLogP1.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide (CID 175644647) is 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide is CN1C[C@@H](NC(=O)CCS(=O)(=O)c2ccccc2)CC[C@@H](C(=O)N2CCCC2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide?
The InChIKey is DYAJQUXGNAECQE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-23-15-17(21(26)24-12-5-6-13-24)9-10-18(16-23)22-20(25)11-14-29(27,28)19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide?
3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide has a molecular weight of 421.56 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[(3S,6R)-1-methyl-6-(pyrrolidine-1-carbonyl)azepan-3-yl]propanamide is sourced from PubChem (CID 175644647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).