N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide

C22H26N2O2S2 — CID 40863993

IUPACN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C22H26N2O2S2/c25-28(26,21-10-9-18-7-3-4-8-19(18)15-21)23-16-22(20-11-14-27-17-20)24-12-5-1-2-6-13-24/h3-4,7-11,14-15,17,22-23H,1-2,5-6,12-13,16H2/t22-/m1/s1
InChIKeyAJRHHSHJRKDMEU-JOCHJYFZSA-N
MW414.60 g/mol
LogP4.80
Rot. Bonds6

About N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide

N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide (PubChem CID 40863993) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide
PubChem CID40863993
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C22H26N2O2S2/c25-28(26,21-10-9-18-7-3-4-8-19(18)15-21)23-16-22(20-11-14-27-17-20)24-12-5-1-2-6-13-24/h3-4,7-11,14-15,17,22-23H,1-2,5-6,12-13,16H2/t22-/m1/s1
InChIKeyAJRHHSHJRKDMEU-JOCHJYFZSA-N
XLogP4.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-methylbenzenesulfonamide
CID 16933238
4-bromo-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932837
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
CID 40863945
4-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932838
4-propan-2-yl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863323
4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933039
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16933043
3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863071
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-chlorobenzenesulfonamide
CID 16933225
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-chlorobenzenesulfonamide
CID 40863927
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide (CID 40863993) is N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide is O=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide?
The InChIKey is AJRHHSHJRKDMEU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c25-28(26,21-10-9-18-7-3-4-8-19(18)15-21)23-16-22(20-11-14-27-17-20)24-12-5-1-2-6-13-24/h3-4,7-11,14-15,17,22-23H,1-2,5-6,12-13,16H2/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide?
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide has a molecular weight of 414.60 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 40863993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).