N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide

C23H22ClN5O4S — CID 44565741

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H22ClN5O4S/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(34(3,32)33)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-21-
InChIKeyHYPPABYEHFZYGO-DAFNUICNSA-N
MW499.98 g/mol
LogP3.53
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide (PubChem CID 44565741) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide
PubChem CID44565741
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H22ClN5O4S/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(34(3,32)33)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-21-
InChIKeyHYPPABYEHFZYGO-DAFNUICNSA-N
XLogP3.53
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide (CID 44565741) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide?
The InChIKey is HYPPABYEHFZYGO-DAFNUICNSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(34(3,32)33)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-21-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide has a molecular weight of 499.98 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfonylbenzamide is sourced from PubChem (CID 44565741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).