3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C23H26Cl3N3O4S — CID 508937

IUPAC3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H26Cl3N3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(25)20(26)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(24)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21-/m0/s1
InChIKeyVCHXXFLWVVVEOJ-RXVVDRJESA-N
MW546.90 g/mol
LogP3.57
Rot. Bonds9

About 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 508937) has the molecular formula C23H26Cl3N3O4S and a molecular weight of 546.90 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID508937
Molecular FormulaC23H26Cl3N3O4S
Molecular Weight546.90 g/mol
Exact Mass545.07
IUPAC Name3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H26Cl3N3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(25)20(26)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(24)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21-/m0/s1
InChIKeyVCHXXFLWVVVEOJ-RXVVDRJESA-N
XLogP3.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 508937) is 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is VCHXXFLWVVVEOJ-RXVVDRJESA-N. The full InChI is InChI=1S/C23H26Cl3N3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(25)20(26)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(24)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 546.90 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 508937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).