4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide

C15H23N5O5S — CID 120805841

IUPAC4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
SMILESCC1(CN)CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H23N5O5S/c1-15(9-16)5-7-19(10-15)14(21)4-6-18-12-3-2-11(26(17,24)25)8-13(12)20(22)23/h2-3,8,18H,4-7,9-10,16H2,1H3,(H2,17,24,25)
InChIKeyGTEHOUXMDZWOQO-UHFFFAOYSA-N
MW385.45 g/mol
LogP0.24
Rot. Bonds7

About 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide

4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 120805841) has the molecular formula C15H23N5O5S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
PubChem CID120805841
Molecular FormulaC15H23N5O5S
Molecular Weight385.45 g/mol
Exact Mass385.14
IUPAC Name4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
SMILESCC1(CN)CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H23N5O5S/c1-15(9-16)5-7-19(10-15)14(21)4-6-18-12-3-2-11(26(17,24)25)8-13(12)20(22)23/h2-3,8,18H,4-7,9-10,16H2,1H3,(H2,17,24,25)
InChIKeyGTEHOUXMDZWOQO-UHFFFAOYSA-N
XLogP0.24
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 50.24
H-Bond Donors ≤ 53
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

4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
CID 119639056
4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 24567105
4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 119469474
3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256136
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
CID 119656680
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide (CID 120805841) is 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide is CC1(CN)CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is GTEHOUXMDZWOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5S/c1-15(9-16)5-7-19(10-15)14(21)4-6-18-12-3-2-11(26(17,24)25)8-13(12)20(22)23/h2-3,8,18H,4-7,9-10,16H2,1H3,(H2,17,24,25).
What are the key properties of 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120805841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).