N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C19H28ClFN4O3S — CID 78892170

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)CC1
InChIInChI=1S/C19H28ClFN4O3S/c1-29(27,28)25-11-5-10-24(12-13-25)19(26)22-14-17(23-8-2-3-9-23)18-15(20)6-4-7-16(18)21/h4,6-7,17H,2-3,5,8-14H2,1H3,(H,22,26)
InChIKeyQRYVWIMHIMSLIZ-UHFFFAOYSA-N
MW446.98 g/mol
LogP2.29
Rot. Bonds5

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 78892170) has the molecular formula C19H28ClFN4O3S and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID78892170
Molecular FormulaC19H28ClFN4O3S
Molecular Weight446.98 g/mol
Exact Mass446.16
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)CC1
InChIInChI=1S/C19H28ClFN4O3S/c1-29(27,28)25-11-5-10-24(12-13-25)19(26)22-14-17(23-8-2-3-9-23)18-15(20)6-4-7-16(18)21/h4,6-7,17H,2-3,5,8-14H2,1H3,(H,22,26)
InChIKeyQRYVWIMHIMSLIZ-UHFFFAOYSA-N
XLogP2.29
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 78892170) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)CC1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is QRYVWIMHIMSLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O3S/c1-29(27,28)25-11-5-10-24(12-13-25)19(26)22-14-17(23-8-2-3-9-23)18-15(20)6-4-7-16(18)21/h4,6-7,17H,2-3,5,8-14H2,1H3,(H,22,26).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 446.98 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78892170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).