N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

C44H50ClN7O6S — CID 71062300

IUPACN,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CN=C2N(C)CCOC)c(C)c1Cl
InChIInChI=1S/C44H50ClN7O6S/c1-6-8-22-50(23-9-7-2)43(55)40-39(45)30(3)52(47-40)38-21-19-33(41(53)48-59(56,57)36-20-18-31-14-10-11-15-32(31)26-36)27-37(38)42(54)51-29-35-17-13-12-16-34(35)28-46-44(51)49(4)24-25-58-5/h10-21,26-27H,6-9,22-25,28-29H2,1-5H3,(H,48,53)
InChIKeyKACCKAPVVWDEJN-UHFFFAOYSA-N
MW840.45 g/mol
LogP7.24
Rot. Bonds15

About N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71062300) has the molecular formula C44H50ClN7O6S and a molecular weight of 840.45 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71062300
Molecular FormulaC44H50ClN7O6S
Molecular Weight840.45 g/mol
Exact Mass839.32
IUPAC NameN,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CN=C2N(C)CCOC)c(C)c1Cl
InChIInChI=1S/C44H50ClN7O6S/c1-6-8-22-50(23-9-7-2)43(55)40-39(45)30(3)52(47-40)38-21-19-33(41(53)48-59(56,57)36-20-18-31-14-10-11-15-32(31)26-36)27-37(38)42(54)51-29-35-17-13-12-16-34(35)28-46-44(51)49(4)24-25-58-5/h10-21,26-27H,6-9,22-25,28-29H2,1-5H3,(H,48,53)
InChIKeyKACCKAPVVWDEJN-UHFFFAOYSA-N
XLogP7.24
TPSA146.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.45
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71062300) is N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CN=C2N(C)CCOC)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is KACCKAPVVWDEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN7O6S/c1-6-8-22-50(23-9-7-2)43(55)40-39(45)30(3)52(47-40)38-21-19-33(41(53)48-59(56,57)36-20-18-31-14-10-11-15-32(31)26-36)27-37(38)42(54)51-29-35-17-13-12-16-34(35)28-46-44(51)49(4)24-25-58-5/h10-21,26-27H,6-9,22-25,28-29H2,1-5H3,(H,48,53).
What are the key properties of N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 840.45 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71062300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).