N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide

C23H29N5O4S — CID 91506979

IUPACN-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide
SMILESCNc1ccc(C(=O)N2CCC(c3cc(C)c(C(=O)N=C(N)N)cc3S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N5O4S/c1-14-12-19(20(33(3,31)32)13-18(14)21(29)27-23(24)25)15-8-10-28(11-9-15)22(30)16-4-6-17(26-2)7-5-16/h4-7,12-13,15,26H,8-11H2,1-3H3,(H4,24,25,27,29)
InChIKeyFXNMWMRDAZKUIW-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.87
Rot. Bonds5

About N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide (PubChem CID 91506979) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide
PubChem CID91506979
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC NameN-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide
SMILESCNc1ccc(C(=O)N2CCC(c3cc(C)c(C(=O)N=C(N)N)cc3S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N5O4S/c1-14-12-19(20(33(3,31)32)13-18(14)21(29)27-23(24)25)15-8-10-28(11-9-15)22(30)16-4-6-17(26-2)7-5-16/h4-7,12-13,15,26H,8-11H2,1-3H3,(H4,24,25,27,29)
InChIKeyFXNMWMRDAZKUIW-UHFFFAOYSA-N
XLogP1.87
TPSA147.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide (CID 91506979) is N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide is CNc1ccc(C(=O)N2CCC(c3cc(C)c(C(=O)N=C(N)N)cc3S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide?
The InChIKey is FXNMWMRDAZKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-14-12-19(20(33(3,31)32)13-18(14)21(29)27-23(24)25)15-8-10-28(11-9-15)22(30)16-4-6-17(26-2)7-5-16/h4-7,12-13,15,26H,8-11H2,1-3H3,(H4,24,25,27,29).
What are the key properties of N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 91506979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).