N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide

C19H24FN5O3S — CID 92634930

IUPACN-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
SMILESCc1nc(N)ncc1C(=O)N1CCC[C@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H24FN5O3S/c1-13-17(12-22-19(21)23-13)18(26)25-9-4-6-15(8-10-25)24(2)29(27,28)16-7-3-5-14(20)11-16/h3,5,7,11-12,15H,4,6,8-10H2,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyUOTYAWCSQBMHIX-HNNXBMFYSA-N
MW421.50 g/mol
LogP1.82
Rot. Bonds4

About N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide

N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 92634930) has the molecular formula C19H24FN5O3S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
PubChem CID92634930
Molecular FormulaC19H24FN5O3S
Molecular Weight421.50 g/mol
Exact Mass421.16
IUPAC NameN-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
SMILESCc1nc(N)ncc1C(=O)N1CCC[C@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H24FN5O3S/c1-13-17(12-22-19(21)23-13)18(26)25-9-4-6-15(8-10-25)24(2)29(27,28)16-7-3-5-14(20)11-16/h3,5,7,11-12,15H,4,6,8-10H2,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyUOTYAWCSQBMHIX-HNNXBMFYSA-N
XLogP1.82
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide
CID 110148504
3-fluoro-N-methyl-N-[1-(1H-pyrazole-5-carbonyl)azepan-4-yl]benzenesulfonamide
CID 110248491
N-cyclohexyl-3-fluoro-N-methylbenzenesulfonamide
CID 78786922
N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide
CID 110248529
(2-amino-4-methylpyrimidin-5-yl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 95851494
3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide
CID 92634917
(2-amino-4-methylpyrimidin-5-yl)-[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95486437
3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide
CID 124946148
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
CID 77083695
N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
CID 119416583
(2-amino-4-methylpyrimidin-5-yl)-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]methanone
CID 99947231

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide (CID 92634930) is N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide is Cc1nc(N)ncc1C(=O)N1CCC[C@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is UOTYAWCSQBMHIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24FN5O3S/c1-13-17(12-22-19(21)23-13)18(26)25-9-4-6-15(8-10-25)24(2)29(27,28)16-7-3-5-14(20)11-16/h3,5,7,11-12,15H,4,6,8-10H2,1-2H3,(H2,21,22,23)/t15-/m0/s1.
What are the key properties of N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 421.50 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 92634930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).