1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C16H21ClN4O4S2 — CID 86266980

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C16H21ClN4O4S2/c1-13-15(17)5-3-6-16(13)27(24,25)21-8-4-7-20(9-10-21)26(22,23)14-11-18-19(2)12-14/h3,5-6,11-12H,4,7-10H2,1-2H3
InChIKeyHZBXEHNDBJJRHL-UHFFFAOYSA-N
MW432.96 g/mol
LogP1.47
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 86266980) has the molecular formula C16H21ClN4O4S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID86266980
Molecular FormulaC16H21ClN4O4S2
Molecular Weight432.96 g/mol
Exact Mass432.07
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C16H21ClN4O4S2/c1-13-15(17)5-3-6-16(13)27(24,25)21-8-4-7-20(9-10-21)26(22,23)14-11-18-19(2)12-14/h3,5-6,11-12H,4,7-10H2,1-2H3
InChIKeyHZBXEHNDBJJRHL-UHFFFAOYSA-N
XLogP1.47
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorobenzyl)-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6467892
1-(2-chlorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6468378
4-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 19577768
3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 56805672
1-((2,5-difluorobenzyl)sulfonyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane
CID 86266986
4-((1H-pyrazol-1-yl)methyl)-1-((3-chloro-2-methylphenyl)sulfonyl)piperidine
CID 71781203
(E)-1-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4-((4-methylstyryl)sulfonyl)-1,4-diazepane
CID 86266983
1-(3-Chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
CID 71790558
(3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine
CID 164630351
1-[(2-Chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine
CID 6465274
1-(2-chloro-6-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022642
1-(2-chloro-4-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022650

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 86266980) is 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cc1c(Cl)cccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is HZBXEHNDBJJRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4S2/c1-13-15(17)5-3-6-16(13)27(24,25)21-8-4-7-20(9-10-21)26(22,23)14-11-18-19(2)12-14/h3,5-6,11-12H,4,7-10H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 432.96 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 86266980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).