4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide

C18H25ClN2O4S — CID 9266356

IUPAC4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide
SMILESCC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25ClN2O4S/c1-13(2)11-21(16-8-10-26(24,25)12-16)17(22)7-9-20-18(23)14-3-5-15(19)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyDSZYCGDCSKDGAB-MRXNPFEDSA-N
MW400.93 g/mol
LogP2.13
Rot. Bonds7

About 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide

4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide (PubChem CID 9266356) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide
PubChem CID9266356
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC Name4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide
SMILESCC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25ClN2O4S/c1-13(2)11-21(16-8-10-26(24,25)12-16)17(22)7-9-20-18(23)14-3-5-15(19)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyDSZYCGDCSKDGAB-MRXNPFEDSA-N
XLogP2.13
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide
CID 154747651
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 24818384
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868020
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926668
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926589
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-(trifluoromethoxy)benzamide
CID 8001866
N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide (CID 9266356) is 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide is CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide?
The InChIKey is DSZYCGDCSKDGAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25ClN2O4S/c1-13(2)11-21(16-8-10-26(24,25)12-16)17(22)7-9-20-18(23)14-3-5-15(19)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,20,23)/t16-/m1/s1.
What are the key properties of 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide?
4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide has a molecular weight of 400.93 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 9266356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).