N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline

C19H23N3O4S — CID 133401899

IUPACN-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCC2CCCN2Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)19-12-16(9-10-18(19)22(23)24)20-13-17-8-5-11-21(17)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,20H,5,8,11,13-14H2,1H3
InChIKeyKMJFCBCUJFRSCZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.07
Rot. Bonds7

About N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline

N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133401899) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133401899
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCC2CCCN2Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)19-12-16(9-10-18(19)22(23)24)20-13-17-8-5-11-21(17)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,20H,5,8,11,13-14H2,1H3
InChIKeyKMJFCBCUJFRSCZ-UHFFFAOYSA-N
XLogP3.07
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.07
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

N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 66889253
1-benzyl-2-(nitromethyl)pyrrolidine
CID 25198322
1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 60586090
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133416873
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
N-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylpropan-2-amine
CID 62580013
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928451
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133404891

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline (CID 133401899) is N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline is CS(=O)(=O)c1cc(NCC2CCCN2Cc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is KMJFCBCUJFRSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-27(25,26)19-12-16(9-10-18(19)22(23)24)20-13-17-8-5-11-21(17)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,20H,5,8,11,13-14H2,1H3.
What are the key properties of N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 389.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133401899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).