(3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide

C20H32FN5O3S — CID 97253657

IUPAC(3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
SMILESCN1CCN([C@@H]2CCCCN(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3F)C2)CC1
InChIInChI=1S/C20H32FN5O3S/c1-23(2)30(28,29)17-7-8-18(21)19(14-17)22-20(27)26-9-5-4-6-16(15-26)25-12-10-24(3)11-13-25/h7-8,14,16H,4-6,9-13,15H2,1-3H3,(H,22,27)/t16-/m1/s1
InChIKeyGBENWZOMWXKCCT-MRXNPFEDSA-N
MW441.57 g/mol
LogP1.71
Rot. Bonds4

About (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide

(3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide (PubChem CID 97253657) has the molecular formula C20H32FN5O3S and a molecular weight of 441.57 g/mol. Its IUPAC name is (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
PubChem CID97253657
Molecular FormulaC20H32FN5O3S
Molecular Weight441.57 g/mol
Exact Mass441.22
IUPAC Name(3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
SMILESCN1CCN([C@@H]2CCCCN(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3F)C2)CC1
InChIInChI=1S/C20H32FN5O3S/c1-23(2)30(28,29)17-7-8-18(21)19(14-17)22-20(27)26-9-5-4-6-16(15-26)25-12-10-24(3)11-13-25/h7-8,14,16H,4-6,9-13,15H2,1-3H3,(H,22,27)/t16-/m1/s1
InChIKeyGBENWZOMWXKCCT-MRXNPFEDSA-N
XLogP1.71
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253561
(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253562
N-(5-chloro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 20920182
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
4-(4-cyclopentylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 113073023
N-(2-fluoro-5-methylsulfonylphenyl)cyclohexanecarboxamide
CID 31929476
N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428
N-(2-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140017
3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
CID 97062071
N-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140487
N-(2-fluoro-5-sulfamoylphenyl)cyclopentanecarboxamide
CID 61129788
N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166412978

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
The IUPAC name of (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide (CID 97253657) is (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide.
What is the SMILES notation for (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
The canonical SMILES for (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide is CN1CCN([C@@H]2CCCCN(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3F)C2)CC1.
What is the InChIKey of (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
The InChIKey is GBENWZOMWXKCCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H32FN5O3S/c1-23(2)30(28,29)17-7-8-18(21)19(14-17)22-20(27)26-9-5-4-6-16(15-26)25-12-10-24(3)11-13-25/h7-8,14,16H,4-6,9-13,15H2,1-3H3,(H,22,27)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
(3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide has a molecular weight of 441.57 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide is sourced from PubChem (CID 97253657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).