3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide

C21H30N2O4S — CID 7450128

IUPAC3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H30N2O4S/c1-27-20-9-8-17(14-18(20)21(24)23-10-4-2-3-5-11-23)28(25,26)22-19-13-15-6-7-16(19)12-15/h8-9,14-16,19,22H,2-7,10-13H2,1H3/t15-,16-,19-/m0/s1
InChIKeyABMUKSQNQMBGAN-BXWFABGCSA-N
MW406.55 g/mol
LogP3.18
Rot. Bonds5

About 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide

3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide (PubChem CID 7450128) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide
PubChem CID7450128
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H30N2O4S/c1-27-20-9-8-17(14-18(20)21(24)23-10-4-2-3-5-11-23)28(25,26)22-19-13-15-6-7-16(19)12-15/h8-9,14-16,19,22H,2-7,10-13H2,1H3/t15-,16-,19-/m0/s1
InChIKeyABMUKSQNQMBGAN-BXWFABGCSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

5-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]-2-methoxy-N-propan-2-ylbenzamide
CID 98054835
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-bromo-4-methoxybenzenesulfonamide
CID 1092308
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
CID 6553841
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
CID 7480344
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 124832613
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
1-[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 28591148
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
4-methoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 100759072
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 125144986
5-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzamide
CID 3999693

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide (CID 7450128) is 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide?
The InChIKey is ABMUKSQNQMBGAN-BXWFABGCSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-27-20-9-8-17(14-18(20)21(24)23-10-4-2-3-5-11-23)28(25,26)22-19-13-15-6-7-16(19)12-15/h8-9,14-16,19,22H,2-7,10-13H2,1H3/t15-,16-,19-/m0/s1.
What are the key properties of 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide?
3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide has a molecular weight of 406.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 7450128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).