3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline

C17H21N3O4S2 — CID 133432582

IUPAC3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
SMILESCS(=O)(=O)c1cccc(NCCCc2nc3c(s2)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4S2/c1-26(23,24)15-9-4-7-13(17(15)20(21)22)18-11-5-10-16-19-12-6-2-3-8-14(12)25-16/h4,7,9,18H,2-3,5-6,8,10-11H2,1H3
InChIKeySIZTUPPANAOWNY-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.38
Rot. Bonds7

About 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline

3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline (PubChem CID 133432582) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
PubChem CID133432582
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
SMILESCS(=O)(=O)c1cccc(NCCCc2nc3c(s2)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4S2/c1-26(23,24)15-9-4-7-13(17(15)20(21)22)18-11-5-10-16-19-12-6-2-3-8-14(12)25-16/h4,7,9,18H,2-3,5-6,8,10-11H2,1H3
InChIKeySIZTUPPANAOWNY-UHFFFAOYSA-N
XLogP3.38
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline
CID 133393359
3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline
CID 133393865
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111613217
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile
CID 133457450

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline (CID 133432582) is 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline is CS(=O)(=O)c1cccc(NCCCc2nc3c(s2)CCCC3)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline?
The InChIKey is SIZTUPPANAOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-26(23,24)15-9-4-7-13(17(15)20(21)22)18-11-5-10-16-19-12-6-2-3-8-14(12)25-16/h4,7,9,18H,2-3,5-6,8,10-11H2,1H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline?
3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline has a molecular weight of 395.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline is sourced from PubChem (CID 133432582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).