N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide

C19H25ClN2O3S2 — CID 16933285

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1Cl
InChIInChI=1S/C19H25ClN2O3S2/c1-25-19-7-6-16(12-17(19)20)27(23,24)21-13-18(15-8-11-26-14-15)22-9-4-2-3-5-10-22/h6-8,11-12,14,18,21H,2-5,9-10,13H2,1H3
InChIKeyYTJWKRNHPQKVKX-UHFFFAOYSA-N
MW429.01 g/mol
LogP4.31
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide (PubChem CID 16933285) has the molecular formula C19H25ClN2O3S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
PubChem CID16933285
Molecular FormulaC19H25ClN2O3S2
Molecular Weight429.01 g/mol
Exact Mass428.10
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1Cl
InChIInChI=1S/C19H25ClN2O3S2/c1-25-19-7-6-16(12-17(19)20)27(23,24)21-13-18(15-8-11-26-14-15)22-9-4-2-3-5-10-22/h6-8,11-12,14,18,21H,2-5,9-10,13H2,1H3
InChIKeyYTJWKRNHPQKVKX-UHFFFAOYSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933273
4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932942
4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933039
3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methoxybenzenesulfonamide
CID 90496616
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016
4-propan-2-yl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863323
4-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932838
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-methylbenzenesulfonamide
CID 16933238
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932983
3-fluoro-4-methoxy-N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 30606873
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide
CID 40863993

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide (CID 16933285) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide?
The InChIKey is YTJWKRNHPQKVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3S2/c1-25-19-7-6-16(12-17(19)20)27(23,24)21-13-18(15-8-11-26-14-15)22-9-4-2-3-5-10-22/h6-8,11-12,14,18,21H,2-5,9-10,13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide has a molecular weight of 429.01 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16933285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).