N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline

C16H25N3O4S — CID 60505928

IUPACN-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC1CCCN(C(C)CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H25N3O4S/c1-12-5-4-8-18(11-12)13(2)10-17-15-7-6-14(24(3,22)23)9-16(15)19(20)21/h6-7,9,12-13,17H,4-5,8,10-11H2,1-3H3
InChIKeyARUVNSCZGBXEHI-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.53
Rot. Bonds6

About N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline

N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 60505928) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID60505928
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC1CCCN(C(C)CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H25N3O4S/c1-12-5-4-8-18(11-12)13(2)10-17-15-7-6-14(24(3,22)23)9-16(15)19(20)21/h6-7,9,12-13,17H,4-5,8,10-11H2,1-3H3
InChIKeyARUVNSCZGBXEHI-UHFFFAOYSA-N
XLogP2.53
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
CID 60505867
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
CID 25359434
N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
CID 60505986
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 52504590
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
CID 7376357
3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 51102010

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline (CID 60505928) is N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline is CC1CCCN(C(C)CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is ARUVNSCZGBXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-12-5-4-8-18(11-12)13(2)10-17-15-7-6-14(24(3,22)23)9-16(15)19(20)21/h6-7,9,12-13,17H,4-5,8,10-11H2,1-3H3.
What are the key properties of N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline?
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 355.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 60505928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).