N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

C18H24N6O4S — CID 24590572

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCN(S(=O)(=O)c2ccc(NCc3nnc4n3CCC4)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N6O4S/c1-13-6-9-22(10-7-13)29(27,28)14-4-5-15(16(11-14)24(25)26)19-12-18-21-20-17-3-2-8-23(17)18/h4-5,11,13,19H,2-3,6-10,12H2,1H3
InChIKeyKTYRUAROLYEJRJ-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.17
Rot. Bonds6

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 24590572) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID24590572
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCN(S(=O)(=O)c2ccc(NCc3nnc4n3CCC4)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N6O4S/c1-13-6-9-22(10-7-13)29(27,28)14-4-5-15(16(11-14)24(25)26)19-12-18-21-20-17-3-2-8-23(17)18/h4-5,11,13,19H,2-3,6-10,12H2,1H3
InChIKeyKTYRUAROLYEJRJ-UHFFFAOYSA-N
XLogP2.17
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 133382980
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 75450299
2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol
CID 42950796
2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 51957189
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (CID 24590572) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is CC1CCN(S(=O)(=O)c2ccc(NCc3nnc4n3CCC4)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is KTYRUAROLYEJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-13-6-9-22(10-7-13)29(27,28)14-4-5-15(16(11-14)24(25)26)19-12-18-21-20-17-3-2-8-23(17)18/h4-5,11,13,19H,2-3,6-10,12H2,1H3.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 420.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 24590572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).