N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide

C16H29N3O2S — CID 129117977

IUPACN-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCC1C=CC=C(S(=O)(=O)N[C@@H](C)CN[C@@H](CN)C(C)C)C=C1
InChIInChI=1S/C16H29N3O2S/c1-12(2)16(10-17)18-11-14(4)19-22(20,21)15-7-5-6-13(3)8-9-15/h5-9,12-14,16,18-19H,10-11,17H2,1-4H3/t13?,14-,16-/m0/s1
InChIKeyNNZLLWWTIDDQSM-DSUHRAPHSA-N
MW327.49 g/mol
LogP1.51
Rot. Bonds8

About N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide

N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide (PubChem CID 129117977) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide
PubChem CID129117977
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC NameN-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCC1C=CC=C(S(=O)(=O)N[C@@H](C)CN[C@@H](CN)C(C)C)C=C1
InChIInChI=1S/C16H29N3O2S/c1-12(2)16(10-17)18-11-14(4)19-22(20,21)15-7-5-6-13(3)8-9-15/h5-9,12-14,16,18-19H,10-11,17H2,1-4H3/t13?,14-,16-/m0/s1
InChIKeyNNZLLWWTIDDQSM-DSUHRAPHSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide?
The IUPAC name of N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide (CID 129117977) is N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide is CC1C=CC=C(S(=O)(=O)N[C@@H](C)CN[C@@H](CN)C(C)C)C=C1.
What is the InChIKey of N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide?
The InChIKey is NNZLLWWTIDDQSM-DSUHRAPHSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-12(2)16(10-17)18-11-14(4)19-22(20,21)15-7-5-6-13(3)8-9-15/h5-9,12-14,16,18-19H,10-11,17H2,1-4H3/t13?,14-,16-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide?
N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide has a molecular weight of 327.49 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide is sourced from PubChem (CID 129117977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).