N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide

C18H29N3O4S — CID 169412895

IUPACN-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H29N3O4S/c1-19(2)17-8-5-14(13-22)11-21(12-17)18(23)15-6-9-16(10-7-15)20(3)26(4,24)25/h6-7,9-10,14,17,22H,5,8,11-13H2,1-4H3/t14-,17+/m0/s1
InChIKeyKHRXALHXSRIEHE-WMLDXEAASA-N
MW383.51 g/mol
LogP0.86
Rot. Bonds5

About N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide

N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 169412895) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide
PubChem CID169412895
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC NameN-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H29N3O4S/c1-19(2)17-8-5-14(13-22)11-21(12-17)18(23)15-6-9-16(10-7-15)20(3)26(4,24)25/h6-7,9-10,14,17,22H,5,8,11-13H2,1-4H3/t14-,17+/m0/s1
InChIKeyKHRXALHXSRIEHE-WMLDXEAASA-N
XLogP0.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone
CID 169410901
N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 166621951
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 137344283
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone
CID 169412652
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
N-methyl-N-[4-[(3R)-3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 96577296
[3-(dimethylamino)azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 143566015
methyl 6-[4-[methyl(methylsulfonyl)amino]benzoyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 162632182
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
3-[3-(dimethylamino)piperidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 56561398

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide (CID 169412895) is N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide is CN(C)[C@@H]1CC[C@H](CO)CN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)C1.
What is the InChIKey of N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is KHRXALHXSRIEHE-WMLDXEAASA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-19(2)17-8-5-14(13-22)11-21(12-17)18(23)15-6-9-16(10-7-15)20(3)26(4,24)25/h6-7,9-10,14,17,22H,5,8,11-13H2,1-4H3/t14-,17+/m0/s1.
What are the key properties of N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 383.51 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169412895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).