1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane

C17H21ClN2O3S2 — CID 3866989

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H21ClN2O3S2/c1-23-16-4-3-15(18)11-17(16)25(21,22)20-7-2-6-19(8-9-20)12-14-5-10-24-13-14/h3-5,10-11,13H,2,6-9,12H2,1H3
InChIKeyRMRAFSDBMOPNTH-UHFFFAOYSA-N
MW400.95 g/mol
LogP3.31
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane (PubChem CID 3866989) has the molecular formula C17H21ClN2O3S2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane
PubChem CID3866989
Molecular FormulaC17H21ClN2O3S2
Molecular Weight400.95 g/mol
Exact Mass400.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H21ClN2O3S2/c1-23-16-4-3-15(18)11-17(16)25(21,22)20-7-2-6-19(8-9-20)12-14-5-10-24-13-14/h3-5,10-11,13H,2,6-9,12H2,1H3
InChIKeyRMRAFSDBMOPNTH-UHFFFAOYSA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 110395649
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 6734604
2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3853860
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084149
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721542

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane (CID 3866989) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane is COc1ccc(Cl)cc1S(=O)(=O)N1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The InChIKey is RMRAFSDBMOPNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S2/c1-23-16-4-3-15(18)11-17(16)25(21,22)20-7-2-6-19(8-9-20)12-14-5-10-24-13-14/h3-5,10-11,13H,2,6-9,12H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane?
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane has a molecular weight of 400.95 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 3866989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).