[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

C24H36ClN3O4S — CID 95351110

IUPAC[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1
InChIInChI=1S/C24H36ClN3O4S/c1-18-15-26(16-19(2)32-18)17-21-8-7-13-28(21)24(29)20-9-10-22(25)23(14-20)33(30,31)27-11-5-3-4-6-12-27/h9-10,14,18-19,21H,3-8,11-13,15-17H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyVWZKUCWLKSSCDV-SBHAEUEKSA-N
MW498.09 g/mol
LogP3.62
Rot. Bonds5

About [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 95351110) has the molecular formula C24H36ClN3O4S and a molecular weight of 498.09 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID95351110
Molecular FormulaC24H36ClN3O4S
Molecular Weight498.09 g/mol
Exact Mass497.21
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1
InChIInChI=1S/C24H36ClN3O4S/c1-18-15-26(16-19(2)32-18)17-21-8-7-13-28(21)24(29)20-9-10-22(25)23(14-20)33(30,31)27-11-5-3-4-6-12-27/h9-10,14,18-19,21H,3-8,11-13,15-17H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyVWZKUCWLKSSCDV-SBHAEUEKSA-N
XLogP3.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.09
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1H-inden-5-yl-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100855651
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 52511950
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 52509372
N-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methanesulfonamide
CID 47800118
(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 95348664
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
(4-chloro-2-pyridinyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 86849322

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 95351110) is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is VWZKUCWLKSSCDV-SBHAEUEKSA-N. The full InChI is InChI=1S/C24H36ClN3O4S/c1-18-15-26(16-19(2)32-18)17-21-8-7-13-28(21)24(29)20-9-10-22(25)23(14-20)33(30,31)27-11-5-3-4-6-12-27/h9-10,14,18-19,21H,3-8,11-13,15-17H2,1-2H3/t18-,19-,21+/m1/s1.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 498.09 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95351110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).