2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide

C16H19N5O4S — CID 47064853

IUPAC2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5O4S/c1-12-14(21(22)23)4-2-5-15(12)26(24,25)19-13-6-10-20(11-7-13)16-17-8-3-9-18-16/h2-5,8-9,13,19H,6-7,10-11H2,1H3
InChIKeyBTLNNOAEKLXPRI-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.64
Rot. Bonds5

About 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide

2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide (PubChem CID 47064853) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
PubChem CID47064853
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5O4S/c1-12-14(21(22)23)4-2-5-15(12)26(24,25)19-13-6-10-20(11-7-13)16-17-8-3-9-18-16/h2-5,8-9,13,19H,6-7,10-11H2,1H3
InChIKeyBTLNNOAEKLXPRI-UHFFFAOYSA-N
XLogP1.64
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55905841
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
4-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 23609654
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
3,4-dimethyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 110712587
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
CID 86966747
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
4-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 110712586
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide (CID 47064853) is 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is BTLNNOAEKLXPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-12-14(21(22)23)4-2-5-15(12)26(24,25)19-13-6-10-20(11-7-13)16-17-8-3-9-18-16/h2-5,8-9,13,19H,6-7,10-11H2,1H3.
What are the key properties of 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 377.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 47064853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).