N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C16H21Cl2N3O3S — CID 86947445

IUPACN-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NC2CCc3c2ccc(Cl)c3Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3S/c1-25(23,24)21-8-2-7-20(9-10-21)16(22)19-14-6-4-12-11(14)3-5-13(17)15(12)18/h3,5,14H,2,4,6-10H2,1H3,(H,19,22)
InChIKeyUABNZHHQLFOOIO-UHFFFAOYSA-N
MW406.34 g/mol
LogP2.66
Rot. Bonds2

About N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 86947445) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID86947445
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC NameN-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NC2CCc3c2ccc(Cl)c3Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3S/c1-25(23,24)21-8-2-7-20(9-10-21)16(22)19-14-6-4-12-11(14)3-5-13(17)15(12)18/h3,5,14H,2,4,6-10H2,1H3,(H,19,22)
InChIKeyUABNZHHQLFOOIO-UHFFFAOYSA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 86947452
1-N-(4-chloro-2,3-dihydro-1H-inden-1-yl)pyrrolidine-1,3-dicarboxamide
CID 56819408
(3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide
CID 99778409
8-chloro-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 136547243
(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110738791
N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 127713950
N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 47253167
[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]urea
CID 129403037
1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 98891746
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94125453
N-cyclopentyl-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 27534567

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 86947445) is N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)NC2CCc3c2ccc(Cl)c3Cl)CC1.
What is the InChIKey of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is UABNZHHQLFOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3S/c1-25(23,24)21-8-2-7-20(9-10-21)16(22)19-14-6-4-12-11(14)3-5-13(17)15(12)18/h3,5,14H,2,4,6-10H2,1H3,(H,19,22).
What are the key properties of N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 406.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86947445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).