(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one

C15H27N3O4S — CID 94068955

IUPAC(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
SMILESCC(C)CN1C[C@@H](C(=O)N2CCCN(S(C)(=O)=O)CC2)CC1=O
InChIInChI=1S/C15H27N3O4S/c1-12(2)10-17-11-13(9-14(17)19)15(20)16-5-4-6-18(8-7-16)23(3,21)22/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyDLCUIYWJOKIJGD-ZDUSSCGKSA-N
MW345.47 g/mol
LogP-0.02
Rot. Bonds4

About (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one

(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one (PubChem CID 94068955) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
PubChem CID94068955
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
SMILESCC(C)CN1C[C@@H](C(=O)N2CCCN(S(C)(=O)=O)CC2)CC1=O
InChIInChI=1S/C15H27N3O4S/c1-12(2)10-17-11-13(9-14(17)19)15(20)16-5-4-6-18(8-7-16)23(3,21)22/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyDLCUIYWJOKIJGD-ZDUSSCGKSA-N
XLogP-0.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chlorophenyl)methyl]-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42653481
(4S)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 36982278
(4R)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 37071019
4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 46597771
(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 94149560
(4S)-1-(2-methylpropyl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 95710712
4-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one
CID 96574415
1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 154877084
1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
CID 43356008
4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one
CID 136559360
1-cyclopentyl-4-(4-piperidin-1-ylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 131952328
3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one (CID 94068955) is (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one is CC(C)CN1C[C@@H](C(=O)N2CCCN(S(C)(=O)=O)CC2)CC1=O.
What is the InChIKey of (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The InChIKey is DLCUIYWJOKIJGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-12(2)10-17-11-13(9-14(17)19)15(20)16-5-4-6-18(8-7-16)23(3,21)22/h12-13H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one has a molecular weight of 345.47 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 94068955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).