5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide

C28H31Cl2N5O4S — CID 25269173

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
SMILESCC(C)N(CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(C)C
InChIInChI=1S/C28H31Cl2N5O4S/c1-17(2)35(18(3)4)16-26(36)34-40(5,39)22-10-6-19(7-11-22)27(37)32-24-12-8-20(29)14-23(24)28(38)33-25-13-9-21(30)15-31-25/h6-15,17-18H,16H2,1-5H3,(H,32,37)(H,31,33,38)
InChIKeyGCXBNQQYHVPGAJ-UHFFFAOYSA-N
MW604.56 g/mol
LogP6.00
Rot. Bonds9

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide (PubChem CID 25269173) has the molecular formula C28H31Cl2N5O4S and a molecular weight of 604.56 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
PubChem CID25269173
Molecular FormulaC28H31Cl2N5O4S
Molecular Weight604.56 g/mol
Exact Mass603.15
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
SMILESCC(C)N(CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(C)C
InChIInChI=1S/C28H31Cl2N5O4S/c1-17(2)35(18(3)4)16-26(36)34-40(5,39)22-10-6-19(7-11-22)27(37)32-24-12-8-20(29)14-23(24)28(38)33-25-13-9-21(30)15-31-25/h6-15,17-18H,16H2,1-5H3,(H,32,37)(H,31,33,38)
InChIKeyGCXBNQQYHVPGAJ-UHFFFAOYSA-N
XLogP6.00
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide (CID 25269173) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide is CC(C)N(CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The InChIKey is GCXBNQQYHVPGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4S/c1-17(2)35(18(3)4)16-26(36)34-40(5,39)22-10-6-19(7-11-22)27(37)32-24-12-8-20(29)14-23(24)28(38)33-25-13-9-21(30)15-31-25/h6-15,17-18H,16H2,1-5H3,(H,32,37)(H,31,33,38).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide has a molecular weight of 604.56 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-[di(propan-2-yl)amino]acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 25269173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).