1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

C18H23N9O4S2 — CID 149108074

IUPAC1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(N)nc3)c(C3=NCN=N3)c2S(N)(=O)=O)CCNC1
InChIInChI=1S/C18H23N9O4S2/c19-8-18(5-6-22-9-18)27-33(30,31)13-3-2-12(11-1-4-14(20)23-7-11)15(16(13)32(21,28)29)17-24-10-25-26-17/h1-4,7,22,27H,5-6,8-10,19H2,(H2,20,23)(H2,21,28,29)/t18-/m0/s1
InChIKeyQWDMVDMTHHLOBS-SFHVURJKSA-N
MW493.58 g/mol
LogP-0.88
Rot. Bonds7

About 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 149108074) has the molecular formula C18H23N9O4S2 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
PubChem CID149108074
Molecular FormulaC18H23N9O4S2
Molecular Weight493.58 g/mol
Exact Mass493.13
IUPAC Name1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(N)nc3)c(C3=NCN=N3)c2S(N)(=O)=O)CCNC1
InChIInChI=1S/C18H23N9O4S2/c19-8-18(5-6-22-9-18)27-33(30,31)13-3-2-12(11-1-4-14(20)23-7-11)15(16(13)32(21,28)29)17-24-10-25-26-17/h1-4,7,22,27H,5-6,8-10,19H2,(H2,20,23)(H2,21,28,29)/t18-/m0/s1
InChIKeyQWDMVDMTHHLOBS-SFHVURJKSA-N
XLogP-0.88
TPSA220.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 149108074) is 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is NC[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(N)nc3)c(C3=NCN=N3)c2S(N)(=O)=O)CCNC1.
What is the InChIKey of 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is QWDMVDMTHHLOBS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N9O4S2/c19-8-18(5-6-22-9-18)27-33(30,31)13-3-2-12(11-1-4-14(20)23-7-11)15(16(13)32(21,28)29)17-24-10-25-26-17/h1-4,7,22,27H,5-6,8-10,19H2,(H2,20,23)(H2,21,28,29)/t18-/m0/s1.
What are the key properties of 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 493.58 g/mol, XLogP of -0.88, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 149108074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).